(2R)-4-[cyclohexyl(methyl)amino]-3-oxo-2-phenylbutanenitrile

C17H22N2O — CID 2333029

IUPAC(2R)-4-[cyclohexyl(methyl)amino]-3-oxo-2-phenylbutanenitrile
SMILESCN(CC(=O)[C@@H](C#N)c1ccccc1)C1CCCCC1
InChIInChI=1S/C17H22N2O/c1-19(15-10-6-3-7-11-15)13-17(20)16(12-18)14-8-4-2-5-9-14/h2,4-5,8-9,15-16H,3,6-7,10-11,13H2,1H3/t16-/m0/s1
InChIKeyVOEYEWGTALQDAA-INIZCTEOSA-N
MW270.38 g/mol
LogP3.13
Rot. Bonds5

About (2R)-4-[cyclohexyl(methyl)amino]-3-oxo-2-phenylbutanenitrile

(2R)-4-[cyclohexyl(methyl)amino]-3-oxo-2-phenylbutanenitrile (PubChem CID 2333029) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is (2R)-4-[cyclohexyl(methyl)amino]-3-oxo-2-phenylbutanenitrile.

Molecular Properties

Compound Name(2R)-4-[cyclohexyl(methyl)amino]-3-oxo-2-phenylbutanenitrile
PubChem CID2333029
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name(2R)-4-[cyclohexyl(methyl)amino]-3-oxo-2-phenylbutanenitrile
SMILESCN(CC(=O)[C@@H](C#N)c1ccccc1)C1CCCCC1
InChIInChI=1S/C17H22N2O/c1-19(15-10-6-3-7-11-15)13-17(20)16(12-18)14-8-4-2-5-9-14/h2,4-5,8-9,15-16H,3,6-7,10-11,13H2,1H3/t16-/m0/s1
InChIKeyVOEYEWGTALQDAA-INIZCTEOSA-N
XLogP3.13
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-amino-2-oxoethyl)-2-cyano-N-cyclopentyl-2-phenylacetamide
CID 62879122
(2R)-4-[benzyl(methyl)amino]-3-oxo-2-phenylbutanenitrile
CID 2337612
2-cyano-N-cyclopentyl-N-(2-hydroxyethyl)-2-phenylacetamide
CID 62877024
3-cyclohexyl-3-oxo-2-phenylpropanenitrile
CID 43156648
3-(2-methylcyclopentyl)-3-oxo-2-phenylpropanenitrile
CID 107179005
2-cyano-N-(2-hydroxycyclohexyl)-N-methyl-2-phenylacetamide
CID 102632131
2-[cyclohexyl(methyl)amino]-N-[(1R)-1-phenylethyl]acetamide
CID 8004439
4-(dipentylamino)-3-oxo-2-phenylbutanenitrile
CID 19245457
2-[cyclohexyl(methyl)amino]-N-(3,3-diphenylpropyl)acetamide
CID 68887856
3-[cyclopentyl(methyl)amino]-2-phenylpropanoic acid
CID 55146888
(2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile
CID 7389120
N-cyclohexyl-N-ethyl-2,2-diphenylacetamide
CID 21210383

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[cyclohexyl(methyl)amino]-3-oxo-2-phenylbutanenitrile?
The IUPAC name of (2R)-4-[cyclohexyl(methyl)amino]-3-oxo-2-phenylbutanenitrile (CID 2333029) is (2R)-4-[cyclohexyl(methyl)amino]-3-oxo-2-phenylbutanenitrile.
What is the SMILES notation for (2R)-4-[cyclohexyl(methyl)amino]-3-oxo-2-phenylbutanenitrile?
The canonical SMILES for (2R)-4-[cyclohexyl(methyl)amino]-3-oxo-2-phenylbutanenitrile is CN(CC(=O)[C@@H](C#N)c1ccccc1)C1CCCCC1.
What is the InChIKey of (2R)-4-[cyclohexyl(methyl)amino]-3-oxo-2-phenylbutanenitrile?
The InChIKey is VOEYEWGTALQDAA-INIZCTEOSA-N. The full InChI is InChI=1S/C17H22N2O/c1-19(15-10-6-3-7-11-15)13-17(20)16(12-18)14-8-4-2-5-9-14/h2,4-5,8-9,15-16H,3,6-7,10-11,13H2,1H3/t16-/m0/s1.
What are the key properties of (2R)-4-[cyclohexyl(methyl)amino]-3-oxo-2-phenylbutanenitrile?
(2R)-4-[cyclohexyl(methyl)amino]-3-oxo-2-phenylbutanenitrile has a molecular weight of 270.38 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[cyclohexyl(methyl)amino]-3-oxo-2-phenylbutanenitrile is sourced from PubChem (CID 2333029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).