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

C18H18N2O — CID 2337612

IUPAC(2R)-4-[benzyl(methyl)amino]-3-oxo-2-phenylbutanenitrile
SMILESCN(CC(=O)[C@@H](C#N)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H18N2O/c1-20(13-15-8-4-2-5-9-15)14-18(21)17(12-19)16-10-6-3-7-11-16/h2-11,17H,13-14H2,1H3/t17-/m0/s1
InChIKeyYNOGELFAGWINTN-KRWDZBQOSA-N
MW278.36 g/mol
LogP2.99
Rot. Bonds6

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

(2R)-4-[benzyl(methyl)amino]-3-oxo-2-phenylbutanenitrile (PubChem CID 2337612) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is (2R)-4-[benzyl(methyl)amino]-3-oxo-2-phenylbutanenitrile.

Molecular Properties

Compound Name(2R)-4-[benzyl(methyl)amino]-3-oxo-2-phenylbutanenitrile
PubChem CID2337612
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name(2R)-4-[benzyl(methyl)amino]-3-oxo-2-phenylbutanenitrile
SMILESCN(CC(=O)[C@@H](C#N)c1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H18N2O/c1-20(13-15-8-4-2-5-9-15)14-18(21)17(12-19)16-10-6-3-7-11-16/h2-11,17H,13-14H2,1H3/t17-/m0/s1
InChIKeyYNOGELFAGWINTN-KRWDZBQOSA-N
XLogP2.99
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[benzyl(methyl)amino]propyl]-2-cyano-2-phenylacetamide
CID 113230171
(2R)-4-[cyclohexyl(methyl)amino]-3-oxo-2-phenylbutanenitrile
CID 2333029
4-(dipentylamino)-3-oxo-2-phenylbutanenitrile
CID 19245457
2-[benzyl(methyl)amino]acetyl chloride
CID 39254606
2-cyano-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-2-phenylacetamide
CID 62877874
2-[benzyl(methyl)amino]-N-(1-phenylethyl)acetamide
CID 18078396
4-[2-[benzyl(methyl)amino]acetyl]benzonitrile
CID 60679544
(2R)-2-cyano-2-phenylacetic acid
CID 6999087
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136
2-cyano-N-methyl-N-pentan-3-yl-2-phenylacetamide
CID 62877708
4-(4-methylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile
CID 2986849
1-[benzyl(methyl)amino]-3-hexylnonan-2-one
CID 129213407

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[benzyl(methyl)amino]-3-oxo-2-phenylbutanenitrile?
The IUPAC name of (2R)-4-[benzyl(methyl)amino]-3-oxo-2-phenylbutanenitrile (CID 2337612) is (2R)-4-[benzyl(methyl)amino]-3-oxo-2-phenylbutanenitrile.
What is the SMILES notation for (2R)-4-[benzyl(methyl)amino]-3-oxo-2-phenylbutanenitrile?
The canonical SMILES for (2R)-4-[benzyl(methyl)amino]-3-oxo-2-phenylbutanenitrile is CN(CC(=O)[C@@H](C#N)c1ccccc1)Cc1ccccc1.
What is the InChIKey of (2R)-4-[benzyl(methyl)amino]-3-oxo-2-phenylbutanenitrile?
The InChIKey is YNOGELFAGWINTN-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18N2O/c1-20(13-15-8-4-2-5-9-15)14-18(21)17(12-19)16-10-6-3-7-11-16/h2-11,17H,13-14H2,1H3/t17-/m0/s1.
What are the key properties of (2R)-4-[benzyl(methyl)amino]-3-oxo-2-phenylbutanenitrile?
(2R)-4-[benzyl(methyl)amino]-3-oxo-2-phenylbutanenitrile has a molecular weight of 278.36 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[benzyl(methyl)amino]-3-oxo-2-phenylbutanenitrile is sourced from PubChem (CID 2337612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).