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IDO-IN-2 10mg

CAT: 0628-A20803-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A20803-10Size:10 mg
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CAS Number
1668565-74-9

Chemical Information

1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CAS Number1668565-74-9
PubChem CID90718185
IUPAC Name1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
Molecular FormulaC29H35N7O
Molecular Weight497.6
XLogP6.5
Topological Polar Surface Area98.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count37
Formal Charge0
Complexity686
SMILES
CC1=CC=C(C=C1)NC(=O)NC2=C(C=CC(=C2)C3=CC=CC=C3C4=NNN=N4)N(CC(C)C)CC(C)C
InChI
InChI=1S/C29H35N7O/c1-19(2)17-36(18-20(3)4)27-15-12-22(24-8-6-7-9-25(24)28-32-34-35-33-28)16-26(27)31-29(37)30-23-13-10-21(5)11-14-23/h6-16,19-20H,17-18H2,1-5H3,(H2,30,31,37)(H,32,33,34,35)
InChIKey
CJNMMPAEIYFQIJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-[2-[bis(2-methylpropyl)amino]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CAS: 1668565-74-9
CID: 90718185
Formula: C29H35N7O
MW: 497.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight497.6
XLogP36.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass497.29030877
Monoisotopic Mass497.29030877
Topological Polar Surface Area98.8 Ų
Heavy Atom Count37
Formal Charge0
Complexity686
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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