N-[1-(cyanomethylamino)-1-oxo-4-phenoxybutan-2-yl]benzamide

C19H19N3O3 — CID 18421801

IUPACN-[1-(cyanomethylamino)-1-oxo-4-phenoxybutan-2-yl]benzamide
SMILESN#CCNC(=O)C(CCOc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C19H19N3O3/c20-12-13-21-19(24)17(11-14-25-16-9-5-2-6-10-16)22-18(23)15-7-3-1-4-8-15/h1-10,17H,11,13-14H2,(H,21,24)(H,22,23)
InChIKeyZLLBAJVTNLLCPB-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.89
Rot. Bonds8

About N-[1-(cyanomethylamino)-1-oxo-4-phenoxybutan-2-yl]benzamide

N-[1-(cyanomethylamino)-1-oxo-4-phenoxybutan-2-yl]benzamide (PubChem CID 18421801) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is N-[1-(cyanomethylamino)-1-oxo-4-phenoxybutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(cyanomethylamino)-1-oxo-4-phenoxybutan-2-yl]benzamide
PubChem CID18421801
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC NameN-[1-(cyanomethylamino)-1-oxo-4-phenoxybutan-2-yl]benzamide
SMILESN#CCNC(=O)C(CCOc1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C19H19N3O3/c20-12-13-21-19(24)17(11-14-25-16-9-5-2-6-10-16)22-18(23)15-7-3-1-4-8-15/h1-10,17H,11,13-14H2,(H,21,24)(H,22,23)
InChIKeyZLLBAJVTNLLCPB-UHFFFAOYSA-N
XLogP1.89
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]benzamide
CID 3880826
N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 87926791
N-[(2R)-3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
CID 59923435
(2S)-2-benzamido-3-methoxypropanoic acid
CID 54400188
N-(1-cyano-2-methoxyethyl)benzamide
CID 70426540
N-[1-[2-(4-chlorophenoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 4001085
N-[1-[2-(4-fluorophenoxy)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 55597798
N-[(2S)-3-(1-acetylpiperidin-4-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
CID 23383113
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxybenzamide
CID 18186637
4-(azidomethyl)-N-[(2S)-1-(cyanomethylamino)-1-oxo-4-phenylbutan-2-yl]benzamide
CID 118722549
N-[(2S)-1-[2-(3,4-dimethylphenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 7304186
methyl (2R)-2-(methylamino)-4-phenoxybutanoate
CID 165124826

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyanomethylamino)-1-oxo-4-phenoxybutan-2-yl]benzamide?
The IUPAC name of N-[1-(cyanomethylamino)-1-oxo-4-phenoxybutan-2-yl]benzamide (CID 18421801) is N-[1-(cyanomethylamino)-1-oxo-4-phenoxybutan-2-yl]benzamide.
What is the SMILES notation for N-[1-(cyanomethylamino)-1-oxo-4-phenoxybutan-2-yl]benzamide?
The canonical SMILES for N-[1-(cyanomethylamino)-1-oxo-4-phenoxybutan-2-yl]benzamide is N#CCNC(=O)C(CCOc1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[1-(cyanomethylamino)-1-oxo-4-phenoxybutan-2-yl]benzamide?
The InChIKey is ZLLBAJVTNLLCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c20-12-13-21-19(24)17(11-14-25-16-9-5-2-6-10-16)22-18(23)15-7-3-1-4-8-15/h1-10,17H,11,13-14H2,(H,21,24)(H,22,23).
What are the key properties of N-[1-(cyanomethylamino)-1-oxo-4-phenoxybutan-2-yl]benzamide?
N-[1-(cyanomethylamino)-1-oxo-4-phenoxybutan-2-yl]benzamide has a molecular weight of 337.38 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(cyanomethylamino)-1-oxo-4-phenoxybutan-2-yl]benzamide is sourced from PubChem (CID 18421801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).