3-[[(2-acetamido-3-methylbutanoyl)amino]methyl]-N-phenylbenzamide

C21H25N3O3 — CID 46466222

IUPAC3-[[(2-acetamido-3-methylbutanoyl)amino]methyl]-N-phenylbenzamide
SMILESCC(=O)NC(C(=O)NCc1cccc(C(=O)Nc2ccccc2)c1)C(C)C
InChIInChI=1S/C21H25N3O3/c1-14(2)19(23-15(3)25)21(27)22-13-16-8-7-9-17(12-16)20(26)24-18-10-5-4-6-11-18/h4-12,14,19H,13H2,1-3H3,(H,22,27)(H,23,25)(H,24,26)
InChIKeyOSWMXCQZBJYOMF-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.72
Rot. Bonds7

About 3-[[(2-acetamido-3-methylbutanoyl)amino]methyl]-N-phenylbenzamide

3-[[(2-acetamido-3-methylbutanoyl)amino]methyl]-N-phenylbenzamide (PubChem CID 46466222) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-[[(2-acetamido-3-methylbutanoyl)amino]methyl]-N-phenylbenzamide.

Molecular Properties

Compound Name3-[[(2-acetamido-3-methylbutanoyl)amino]methyl]-N-phenylbenzamide
PubChem CID46466222
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name3-[[(2-acetamido-3-methylbutanoyl)amino]methyl]-N-phenylbenzamide
SMILESCC(=O)NC(C(=O)NCc1cccc(C(=O)Nc2ccccc2)c1)C(C)C
InChIInChI=1S/C21H25N3O3/c1-14(2)19(23-15(3)25)21(27)22-13-16-8-7-9-17(12-16)20(26)24-18-10-5-4-6-11-18/h4-12,14,19H,13H2,1-3H3,(H,22,27)(H,23,25)(H,24,26)
InChIKeyOSWMXCQZBJYOMF-UHFFFAOYSA-N
XLogP2.72
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[[(2S)-2-phenoxypropanoyl]amino]methyl]-N-phenylbenzamide
CID 51947210
N-[1-oxo-1-[[3-(phenylcarbamoyl)phenyl]methylamino]propan-2-yl]furan-3-carboxamide
CID 47056942
(2R)-2-acetamido-N-[(3-methoxyphenyl)methyl]-3-methylbutanamide
CID 9495719
2-acetamido-N-(3-acetylphenyl)-3-methylbutanamide
CID 17424287
benzyl N-[(2S)-1-(3-benzamidoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 55939827
3-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]methyl]benzamide
CID 55586482
N-[3-[[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 55862760
(2S)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 32674812
N-[3-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]amino]phenyl]pyridine-4-carboxamide
CID 55610497
methyl 3-[[(2R)-2-acetamido-3-methylbutanoyl]amino]benzoate
CID 40880276
3-[[[2-(aminomethyl)-3-methylbutanoyl]amino]methyl]benzamide
CID 65229324
3-[(2-acetamido-3-methylbutanoyl)amino]-N,N-dimethylbenzamide
CID 46517429

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-acetamido-3-methylbutanoyl)amino]methyl]-N-phenylbenzamide?
The IUPAC name of 3-[[(2-acetamido-3-methylbutanoyl)amino]methyl]-N-phenylbenzamide (CID 46466222) is 3-[[(2-acetamido-3-methylbutanoyl)amino]methyl]-N-phenylbenzamide.
What is the SMILES notation for 3-[[(2-acetamido-3-methylbutanoyl)amino]methyl]-N-phenylbenzamide?
The canonical SMILES for 3-[[(2-acetamido-3-methylbutanoyl)amino]methyl]-N-phenylbenzamide is CC(=O)NC(C(=O)NCc1cccc(C(=O)Nc2ccccc2)c1)C(C)C.
What is the InChIKey of 3-[[(2-acetamido-3-methylbutanoyl)amino]methyl]-N-phenylbenzamide?
The InChIKey is OSWMXCQZBJYOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-14(2)19(23-15(3)25)21(27)22-13-16-8-7-9-17(12-16)20(26)24-18-10-5-4-6-11-18/h4-12,14,19H,13H2,1-3H3,(H,22,27)(H,23,25)(H,24,26).
What are the key properties of 3-[[(2-acetamido-3-methylbutanoyl)amino]methyl]-N-phenylbenzamide?
3-[[(2-acetamido-3-methylbutanoyl)amino]methyl]-N-phenylbenzamide has a molecular weight of 367.45 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-acetamido-3-methylbutanoyl)amino]methyl]-N-phenylbenzamide is sourced from PubChem (CID 46466222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).