4-acetamido-N-[1-[cyano(methyl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide

C20H20N4O3 — CID 87927250

IUPAC4-acetamido-N-[1-[cyano(methyl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)NC(Cc2ccccc2)C(=O)N(C)C#N)cc1
InChIInChI=1S/C20H20N4O3/c1-14(25)22-17-10-8-16(9-11-17)19(26)23-18(20(27)24(2)13-21)12-15-6-4-3-5-7-15/h3-11,18H,12H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyUOODGRUSYLYQRK-UHFFFAOYSA-N
MW364.41 g/mol
LogP1.93
Rot. Bonds6

About 4-acetamido-N-[1-[cyano(methyl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide

4-acetamido-N-[1-[cyano(methyl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 87927250) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 4-acetamido-N-[1-[cyano(methyl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound Name4-acetamido-N-[1-[cyano(methyl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide
PubChem CID87927250
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name4-acetamido-N-[1-[cyano(methyl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESCC(=O)Nc1ccc(C(=O)NC(Cc2ccccc2)C(=O)N(C)C#N)cc1
InChIInChI=1S/C20H20N4O3/c1-14(25)22-17-10-8-16(9-11-17)19(26)23-18(20(27)24(2)13-21)12-15-6-4-3-5-7-15/h3-11,18H,12H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyUOODGRUSYLYQRK-UHFFFAOYSA-N
XLogP1.93
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(2S)-1-[cyano(methyl)amino]-1-oxo-4-phenylbutan-2-yl]benzamide
CID 87849968
4-acetamido-N-[1-[cyano(ethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide
CID 87927939
2-[[1-[cyano(methyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid
CID 87926953
N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]-4-methoxybenzamide
CID 91078903
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]pyridine-4-carboxamide
CID 91596654
N-[1-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42891198
3-acetyl-N-[(2R)-3-benzylsulfanyl-1-[cyano(methyl)amino]-1-oxopropan-2-yl]benzamide
CID 90719522
N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 59052372
N-[4-[2-(dimethylamino)-3-phenylpropanoyl]phenyl]acetamide
CID 4534125
N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzamide
CID 87953624
N-[1-(3-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-4-chlorobenzamide
CID 55335522

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[1-[cyano(methyl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The IUPAC name of 4-acetamido-N-[1-[cyano(methyl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 87927250) is 4-acetamido-N-[1-[cyano(methyl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for 4-acetamido-N-[1-[cyano(methyl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for 4-acetamido-N-[1-[cyano(methyl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide is CC(=O)Nc1ccc(C(=O)NC(Cc2ccccc2)C(=O)N(C)C#N)cc1.
What is the InChIKey of 4-acetamido-N-[1-[cyano(methyl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The InChIKey is UOODGRUSYLYQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-14(25)22-17-10-8-16(9-11-17)19(26)23-18(20(27)24(2)13-21)12-15-6-4-3-5-7-15/h3-11,18H,12H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of 4-acetamido-N-[1-[cyano(methyl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
4-acetamido-N-[1-[cyano(methyl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 364.41 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[1-[cyano(methyl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 87927250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).