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Nevanimibe hydrochloride

CAT: 0926-IFA82581-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-IFA82581-01Size:25 mg
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CAS Number
133825-81-7
MDL Number
MFCD00899568
Smiles
CC (C) C1=C (C (=CC=C1) C (C) C) NC (=O) NCC2 (CCCC2) C3=CC=C (C=C3) N (C) C.Cl
Molecular Formula
C27H40ClN3O
Molecular Weight
458.1 g/mol
Controlled
No

Chemical Information

N-(2,6-bis(1-methylethyl)phenyl)-N'-((1-(4-(dimethylamino)phenyl)cyclopentyl)methyl)urea hydrochloride

structure given in first source; a lipid regulator

CAS Number133825-81-7
PubChem CID131678
IUPAC Name1-[[1-[4-(dimethylamino)phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea;hydrochloride
Molecular FormulaC27H40ClN3O
Molecular Weight458.1
Topological Polar Surface Area44.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Heavy Atom Count32
Formal Charge0
Complexity543
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)NCC2(CCCC2)C3=CC=C(C=C3)N(C)C.Cl
InChI
InChI=1S/C27H39N3O.ClH/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6;/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31);1H
InChIKey
SDOOGTHIDFZUNM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N-(2,6-bis(1-methylethyl)phenyl)-N'-((1-(4-(dimethylamino)phenyl)cyclopentyl)methyl)urea hydrochloride
CAS: 133825-81-7
CID: 131678
Formula: C27H40ClN3O
MW: 458.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Exact Mass457.2859906
Monoisotopic Mass457.2859906
Topological Polar Surface Area44.4 Ų
Heavy Atom Count32
Formal Charge0
Complexity543
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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