1-(4-phenylbutanoyl)-4-propyl-1,4-diazepan-5-one

C18H26N2O2 — CID 26280630

IUPAC1-(4-phenylbutanoyl)-4-propyl-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)CCCc2ccccc2)CCC1=O
InChIInChI=1S/C18H26N2O2/c1-2-12-19-14-15-20(13-11-18(19)22)17(21)10-6-9-16-7-4-3-5-8-16/h3-5,7-8H,2,6,9-15H2,1H3
InChIKeyRGIAHIKZIGCBAU-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.48
Rot. Bonds6

About 1-(4-phenylbutanoyl)-4-propyl-1,4-diazepan-5-one

1-(4-phenylbutanoyl)-4-propyl-1,4-diazepan-5-one (PubChem CID 26280630) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-(4-phenylbutanoyl)-4-propyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(4-phenylbutanoyl)-4-propyl-1,4-diazepan-5-one
PubChem CID26280630
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1-(4-phenylbutanoyl)-4-propyl-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)CCCc2ccccc2)CCC1=O
InChIInChI=1S/C18H26N2O2/c1-2-12-19-14-15-20(13-11-18(19)22)17(21)10-6-9-16-7-4-3-5-8-16/h3-5,7-8H,2,6,9-15H2,1H3
InChIKeyRGIAHIKZIGCBAU-UHFFFAOYSA-N
XLogP2.48
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(4-hydroxyiminopiperidin-1-yl)-4-phenylbutan-1-one
CID 43119536
1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-phenylbutan-1-one
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1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148
2-amino-1-[4-(4-phenylbutanoyl)piperazin-1-yl]pentan-1-one;hydrochloride
CID 119312366
methyl 4-[[7-oxo-4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]methyl]benzoate
CID 42481434
3-phenyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
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11-phenyl-1-pyrrolidin-1-ylundecan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylbutanoyl)-4-propyl-1,4-diazepan-5-one?
The IUPAC name of 1-(4-phenylbutanoyl)-4-propyl-1,4-diazepan-5-one (CID 26280630) is 1-(4-phenylbutanoyl)-4-propyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(4-phenylbutanoyl)-4-propyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(4-phenylbutanoyl)-4-propyl-1,4-diazepan-5-one is CCCN1CCN(C(=O)CCCc2ccccc2)CCC1=O.
What is the InChIKey of 1-(4-phenylbutanoyl)-4-propyl-1,4-diazepan-5-one?
The InChIKey is RGIAHIKZIGCBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-2-12-19-14-15-20(13-11-18(19)22)17(21)10-6-9-16-7-4-3-5-8-16/h3-5,7-8H,2,6,9-15H2,1H3.
What are the key properties of 1-(4-phenylbutanoyl)-4-propyl-1,4-diazepan-5-one?
1-(4-phenylbutanoyl)-4-propyl-1,4-diazepan-5-one has a molecular weight of 302.42 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylbutanoyl)-4-propyl-1,4-diazepan-5-one is sourced from PubChem (CID 26280630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).