1-[4-oxo-4-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butyl]pyrrolidin-2-one

C22H33N3O2 — CID 70735584

IUPAC1-[4-oxo-4-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCC(=O)N1CCCN(CCCc2ccccc2)CC1
InChIInChI=1S/C22H33N3O2/c26-21-11-5-15-24(21)16-6-12-22(27)25-17-7-14-23(18-19-25)13-4-10-20-8-2-1-3-9-20/h1-3,8-9H,4-7,10-19H2
InChIKeyCSQNSYKXRGWKQW-UHFFFAOYSA-N
MW371.53 g/mol
LogP2.56
Rot. Bonds8

About 1-[4-oxo-4-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butyl]pyrrolidin-2-one

1-[4-oxo-4-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butyl]pyrrolidin-2-one (PubChem CID 70735584) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-[4-oxo-4-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-oxo-4-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butyl]pyrrolidin-2-one
PubChem CID70735584
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name1-[4-oxo-4-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCC(=O)N1CCCN(CCCc2ccccc2)CC1
InChIInChI=1S/C22H33N3O2/c26-21-11-5-15-24(21)16-6-12-22(27)25-17-7-14-23(18-19-25)13-4-10-20-8-2-1-3-9-20/h1-3,8-9H,4-7,10-19H2
InChIKeyCSQNSYKXRGWKQW-UHFFFAOYSA-N
XLogP2.56
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-phenylpropyl)pyrrolidin-2-one;dihydrochloride
CID 142636287
1-[4-(3-hydroxypropyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 111916363
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 70779237
1-[4-oxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]butyl]pyrrolidin-2-one
CID 74236287
1-(4-phenylbutanoyl)-4-propyl-1,4-diazepan-5-one
CID 26280630
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 70745575
N-methyl-4-(2-oxopyrrolidin-1-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]butanamide
CID 45225536
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 80665528
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 63393576
2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 12563664
1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-phenylbutan-1-one
CID 60539533
1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone
CID 91837480

Frequently Asked Questions

What is the IUPAC name of 1-[4-oxo-4-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-oxo-4-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butyl]pyrrolidin-2-one (CID 70735584) is 1-[4-oxo-4-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-oxo-4-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-oxo-4-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butyl]pyrrolidin-2-one is O=C1CCCN1CCCC(=O)N1CCCN(CCCc2ccccc2)CC1.
What is the InChIKey of 1-[4-oxo-4-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butyl]pyrrolidin-2-one?
The InChIKey is CSQNSYKXRGWKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2/c26-21-11-5-15-24(21)16-6-12-22(27)25-17-7-14-23(18-19-25)13-4-10-20-8-2-1-3-9-20/h1-3,8-9H,4-7,10-19H2.
What are the key properties of 1-[4-oxo-4-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butyl]pyrrolidin-2-one?
1-[4-oxo-4-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butyl]pyrrolidin-2-one has a molecular weight of 371.53 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-oxo-4-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]butyl]pyrrolidin-2-one is sourced from PubChem (CID 70735584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).