1-(1,4-diazepan-1-yl)-3,4-diphenylbutan-1-one

C21H26N2O — CID 119416394

IUPAC1-(1,4-diazepan-1-yl)-3,4-diphenylbutan-1-one
SMILESO=C(CC(Cc1ccccc1)c1ccccc1)N1CCCNCC1
InChIInChI=1S/C21H26N2O/c24-21(23-14-7-12-22-13-15-23)17-20(19-10-5-2-6-11-19)16-18-8-3-1-4-9-18/h1-6,8-11,20,22H,7,12-17H2
InChIKeyIBNZHBOVXFWWTQ-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.22
Rot. Bonds5

About 1-(1,4-diazepan-1-yl)-3,4-diphenylbutan-1-one

1-(1,4-diazepan-1-yl)-3,4-diphenylbutan-1-one (PubChem CID 119416394) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-3,4-diphenylbutan-1-one.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-3,4-diphenylbutan-1-one
PubChem CID119416394
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name1-(1,4-diazepan-1-yl)-3,4-diphenylbutan-1-one
SMILESO=C(CC(Cc1ccccc1)c1ccccc1)N1CCCNCC1
InChIInChI=1S/C21H26N2O/c24-21(23-14-7-12-22-13-15-23)17-20(19-10-5-2-6-11-19)16-18-8-3-1-4-9-18/h1-6,8-11,20,22H,7,12-17H2
InChIKeyIBNZHBOVXFWWTQ-UHFFFAOYSA-N
XLogP3.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-(3,4-diphenylbutanoyl)piperidine-3-carboxylic acid
CID 119174340
(2R)-2-amino-1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one
CID 78985520
2-[1-(3,4-diphenylbutanoyl)piperidin-4-yl]acetic acid
CID 119178891
2,3-diphenyl-1-piperazin-1-ylpropan-1-one
CID 57105688
3-phenyl-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119401565
3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one
CID 82511771
1-[(3R)-3-aminopyrrolidin-1-yl]-3,4-diphenylbutan-1-one;hydrochloride
CID 119411312
3,4-diphenyl-N-(3-piperazin-1-ylpropyl)butanamide
CID 119392623
1-[3-(methylaminomethyl)piperidin-1-yl]-3,4-diphenylbutan-1-one
CID 119396870
2-(4-benzylpiperazin-1-yl)-1-(1,4-diazepan-1-yl)ethanone;dihydrochloride
CID 119414859
1-(3,4-diphenylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119257616
1-(1,4-diazepan-1-yl)-4-(3-fluorophenyl)-3-methylbutan-1-one
CID 119418218

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-3,4-diphenylbutan-1-one?
The IUPAC name of 1-(1,4-diazepan-1-yl)-3,4-diphenylbutan-1-one (CID 119416394) is 1-(1,4-diazepan-1-yl)-3,4-diphenylbutan-1-one.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-3,4-diphenylbutan-1-one?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-3,4-diphenylbutan-1-one is O=C(CC(Cc1ccccc1)c1ccccc1)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-3,4-diphenylbutan-1-one?
The InChIKey is IBNZHBOVXFWWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c24-21(23-14-7-12-22-13-15-23)17-20(19-10-5-2-6-11-19)16-18-8-3-1-4-9-18/h1-6,8-11,20,22H,7,12-17H2.
What are the key properties of 1-(1,4-diazepan-1-yl)-3,4-diphenylbutan-1-one?
1-(1,4-diazepan-1-yl)-3,4-diphenylbutan-1-one has a molecular weight of 322.45 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-3,4-diphenylbutan-1-one is sourced from PubChem (CID 119416394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).