N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-phenylbutan-2-yl]benzamide

C19H19N3O2 — CID 87849968

IUPACN-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-phenylbutan-2-yl]benzamide
SMILESCN(C#N)C(=O)[C@H](CCc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C19H19N3O2/c1-22(14-20)19(24)17(13-12-15-8-4-2-5-9-15)21-18(23)16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3,(H,21,23)/t17-/m0/s1
InChIKeyKNHQSKXFNLLAAM-KRWDZBQOSA-N
MW321.38 g/mol
LogP2.36
Rot. Bonds6

About N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-phenylbutan-2-yl]benzamide

N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-phenylbutan-2-yl]benzamide (PubChem CID 87849968) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-phenylbutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-phenylbutan-2-yl]benzamide
PubChem CID87849968
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC NameN-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-phenylbutan-2-yl]benzamide
SMILESCN(C#N)C(=O)[C@H](CCc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C19H19N3O2/c1-22(14-20)19(24)17(13-12-15-8-4-2-5-9-15)21-18(23)16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3,(H,21,23)/t17-/m0/s1
InChIKeyKNHQSKXFNLLAAM-KRWDZBQOSA-N
XLogP2.36
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
4-acetamido-N-[1-[cyano(methyl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 87927250
N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 91596654
N-[(2S)-1-[cyano(methyl)amino]-3-(4-ethylidenecyclohexyl)-1-oxopropan-2-yl]benzamide
CID 87850233
N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 91078903
3-acetyl-N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]benzamide
CID 90719522
N-[(2S)-1-[cyano(methyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
CID 87849413
N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]furan-3-carboxamide
CID 91198202
N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]thiophene-3-carboxamide
CID 91428295
2-[[1-[cyano(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid
CID 87926953
4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-1-oxo-4-phenylbutan-2-yl]benzamide
CID 118722549
2-methyl-1,4-diphenylbutan-1-one
CID 11413736

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-phenylbutan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-phenylbutan-2-yl]benzamide (CID 87849968) is N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-phenylbutan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-phenylbutan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-phenylbutan-2-yl]benzamide is CN(C#N)C(=O)[C@H](CCc1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-phenylbutan-2-yl]benzamide?
The InChIKey is KNHQSKXFNLLAAM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-22(14-20)19(24)17(13-12-15-8-4-2-5-9-15)21-18(23)16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3,(H,21,23)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-phenylbutan-2-yl]benzamide?
N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-phenylbutan-2-yl]benzamide has a molecular weight of 321.38 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 87849968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).