(3S)-3-[(5S)-5-methyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile

C17H22N2O — CID 24789371

IUPAC(3S)-3-[(5S)-5-methyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile
SMILESC[C@H]1CCC(=O)N([C@H](CC#N)Cc2ccccc2)CC1
InChIInChI=1S/C17H22N2O/c1-14-7-8-17(20)19(12-10-14)16(9-11-18)13-15-5-3-2-4-6-15/h2-6,14,16H,7-10,12-13H2,1H3/t14-,16+/m0/s1
InChIKeyCLBNPVVAFGJGLW-GOEBONIOSA-N
MW270.38 g/mol
LogP3.16
Rot. Bonds4

About (3S)-3-[(5S)-5-methyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile

(3S)-3-[(5S)-5-methyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile (PubChem CID 24789371) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is (3S)-3-[(5S)-5-methyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile.

Molecular Properties

Compound Name(3S)-3-[(5S)-5-methyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile
PubChem CID24789371
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name(3S)-3-[(5S)-5-methyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile
SMILESC[C@H]1CCC(=O)N([C@H](CC#N)Cc2ccccc2)CC1
InChIInChI=1S/C17H22N2O/c1-14-7-8-17(20)19(12-10-14)16(9-11-18)13-15-5-3-2-4-6-15/h2-6,14,16H,7-10,12-13H2,1H3/t14-,16+/m0/s1
InChIKeyCLBNPVVAFGJGLW-GOEBONIOSA-N
XLogP3.16
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-Diethyl-2-phenylacetamide
CID 17076
N-cyclohexyl-N-ethyl-3-phenylpropanamide
CID 670110
1-(2-Ethylpiperidin-1-yl)-4-phenylbutan-1-one
CID 2914757
2-phenyl-N,N-di(propan-2-yl)butanamide
CID 3747942
Benzeneacetamide, N,N-bis(1-methylethyl)-
CID 118624
N-(2-cyanoethyl)-N,3-dimethyl-3-phenylpentanamide
CID 662280
1-ethyl-3-methyl-1,3,4,5-tetrahydro-2H-3-benzazepin-2-one
CID 4673107
N-Methyl-N-(2-methyl-1-pyrrolidin-1-ylmethyl-propyl)-2-phenyl-acetamide
CID 15130807
2-(4-Cyano-phenyl)-N-methyl-N-(2-methyl-1-pyrrolidin-1-ylmethyl-propyl)-acetamide
CID 15130811
4-[(2S)-1-azido-3-phenylpropan-2-yl]-1-propyl-1,4-diazepan-5-one
CID 24761225
(3S)-3-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-4-phenylbutanenitrile
CID 24761231
(3R)-3-(4-methyl-7-oxo-1,4-diazepan-1-yl)-3-phenylpropanenitrile
CID 24761232

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5S)-5-methyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile?
The IUPAC name of (3S)-3-[(5S)-5-methyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile (CID 24789371) is (3S)-3-[(5S)-5-methyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile.
What is the SMILES notation for (3S)-3-[(5S)-5-methyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile?
The canonical SMILES for (3S)-3-[(5S)-5-methyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile is C[C@H]1CCC(=O)N([C@H](CC#N)Cc2ccccc2)CC1.
What is the InChIKey of (3S)-3-[(5S)-5-methyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile?
The InChIKey is CLBNPVVAFGJGLW-GOEBONIOSA-N. The full InChI is InChI=1S/C17H22N2O/c1-14-7-8-17(20)19(12-10-14)16(9-11-18)13-15-5-3-2-4-6-15/h2-6,14,16H,7-10,12-13H2,1H3/t14-,16+/m0/s1.
What are the key properties of (3S)-3-[(5S)-5-methyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile?
(3S)-3-[(5S)-5-methyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile has a molecular weight of 270.38 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5S)-5-methyl-2-oxoazepan-1-yl]-4-phenylbutanenitrile is sourced from PubChem (CID 24789371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).