MG 1

CAT: 0926-YFA27476-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0926-YFA27476-01Size:1 mg

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CAS Number

148274-76-4

MDL Number

MFCD00915343

Smiles

CC1=NC2=C (N1C3CCCCC3) C=CC (=C2) N

Molecular Formula

C17H25N3O2

Molecular Weight

303.4 g/mol

Controlled

Chemical Information

N-(beta-hydroxy-gamma-(N-phenylpiperazinepropyl))-2-pyrrolidinone

structure given in first source

CAS Number	148274-76-4
PubChem CID	3035813
IUPAC Name	1-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propyl]pyrrolidin-2-one
Molecular Formula	C17H25N3O2
Molecular Weight	303.4
XLogP	0.8
Topological Polar Surface Area	47
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	22
Formal Charge	0
Complexity	363

SMILES

C1CC(=O)N(C1)CC(CN2CCN(CC2)C3=CC=CC=C3)O

InChI

InChI=1S/C17H25N3O2/c21-16(14-20-8-4-7-17(20)22)13-18-9-11-19(12-10-18)15-5-2-1-3-6-15/h1-3,5-6,16,21H,4,7-14H2

InChIKey

AFBKGQPVUQUMRC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 148274-76-4

CID: 3035813

Formula: C17H25N3O2

MW: 303.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	303.4
XLogP3	0.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	303.19467705
Monoisotopic Mass	303.19467705
Topological Polar Surface Area	47 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	363
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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