3-amino-1-(cyclopropylmethyl)-6-phenylazepan-2-one

C16H22N2O — CID 18451915

IUPAC3-amino-1-(cyclopropylmethyl)-6-phenylazepan-2-one
SMILESNC1CCC(c2ccccc2)CN(CC2CC2)C1=O
InChIInChI=1S/C16H22N2O/c17-15-9-8-14(13-4-2-1-3-5-13)11-18(16(15)19)10-12-6-7-12/h1-5,12,14-15H,6-11,17H2
InChIKeyWNCUIZJSMGBTSK-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.13
Rot. Bonds3

About 3-amino-1-(cyclopropylmethyl)-6-phenylazepan-2-one

3-amino-1-(cyclopropylmethyl)-6-phenylazepan-2-one (PubChem CID 18451915) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-amino-1-(cyclopropylmethyl)-6-phenylazepan-2-one.

Molecular Properties

Compound Name3-amino-1-(cyclopropylmethyl)-6-phenylazepan-2-one
PubChem CID18451915
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name3-amino-1-(cyclopropylmethyl)-6-phenylazepan-2-one
SMILESNC1CCC(c2ccccc2)CN(CC2CC2)C1=O
InChIInChI=1S/C16H22N2O/c17-15-9-8-14(13-4-2-1-3-5-13)11-18(16(15)19)10-12-6-7-12/h1-5,12,14-15H,6-11,17H2
InChIKeyWNCUIZJSMGBTSK-UHFFFAOYSA-N
XLogP2.13
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,7R)-3-amino-1-(cyclopropylmethyl)-7-phenylazepan-2-one
CID 58844838
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(3R,6S)-3-hydroxy-1-(2-methoxyethyl)-6-phenylazepan-2-one
CID 141154800
1-(cyclobutylmethyl)-5-phenylazepan-2-one
CID 163319391
(3R)-3-amino-1-benzylpyrrolidin-2-one
CID 11128028
3-amino-1-benzylpyrrolidin-2-one
CID 47002372
4-[(3-phenylazetidin-1-yl)methyl]cyclohexan-1-ol
CID 106131728
3-(cyclobutylmethyl)-5-phenylimidazolidin-4-one
CID 83244563
benzene;cyclopropylbenzene
CID 144638417
[(1S,3R)-3-phenylcyclopentyl]methanamine
CID 95435355
[(1R,3S)-3-phenylcyclopentyl]methanamine
CID 95435358
(3R)-3-amino-1-(2-phenylethyl)pyrrolidin-2-one
CID 11096743

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(cyclopropylmethyl)-6-phenylazepan-2-one?
The IUPAC name of 3-amino-1-(cyclopropylmethyl)-6-phenylazepan-2-one (CID 18451915) is 3-amino-1-(cyclopropylmethyl)-6-phenylazepan-2-one.
What is the SMILES notation for 3-amino-1-(cyclopropylmethyl)-6-phenylazepan-2-one?
The canonical SMILES for 3-amino-1-(cyclopropylmethyl)-6-phenylazepan-2-one is NC1CCC(c2ccccc2)CN(CC2CC2)C1=O.
What is the InChIKey of 3-amino-1-(cyclopropylmethyl)-6-phenylazepan-2-one?
The InChIKey is WNCUIZJSMGBTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c17-15-9-8-14(13-4-2-1-3-5-13)11-18(16(15)19)10-12-6-7-12/h1-5,12,14-15H,6-11,17H2.
What are the key properties of 3-amino-1-(cyclopropylmethyl)-6-phenylazepan-2-one?
3-amino-1-(cyclopropylmethyl)-6-phenylazepan-2-one has a molecular weight of 258.37 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(cyclopropylmethyl)-6-phenylazepan-2-one is sourced from PubChem (CID 18451915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).