N-[1-[4-(cyclopropylcarbamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide

C23H27N3O3 — CID 46553767

IUPACN-[1-[4-(cyclopropylcarbamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C(=O)Nc2ccc(C(=O)NC3CC3)cc2)C(C)C)c1
InChIInChI=1S/C23H27N3O3/c1-14(2)20(26-22(28)17-6-4-5-15(3)13-17)23(29)25-18-9-7-16(8-10-18)21(27)24-19-11-12-19/h4-10,13-14,19-20H,11-12H2,1-3H3,(H,24,27)(H,25,29)(H,26,28)
InChIKeyZQLVNVAETGBEGF-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.28
Rot. Bonds7

About N-[1-[4-(cyclopropylcarbamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide

N-[1-[4-(cyclopropylcarbamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (PubChem CID 46553767) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[1-[4-(cyclopropylcarbamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[1-[4-(cyclopropylcarbamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
PubChem CID46553767
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC NameN-[1-[4-(cyclopropylcarbamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NC(C(=O)Nc2ccc(C(=O)NC3CC3)cc2)C(C)C)c1
InChIInChI=1S/C23H27N3O3/c1-14(2)20(26-22(28)17-6-4-5-15(3)13-17)23(29)25-18-9-7-16(8-10-18)21(27)24-19-11-12-19/h4-10,13-14,19-20H,11-12H2,1-3H3,(H,24,27)(H,25,29)(H,26,28)
InChIKeyZQLVNVAETGBEGF-UHFFFAOYSA-N
XLogP3.28
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[(4-ethylcyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 112816379
cis-(1S,3R)-3-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]cyclopentane-1-carboxylic acid
CID 120675496
2-methyl-4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]benzoic acid
CID 119240343
N-[(2R)-1-(4-ethylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 42021580
S-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56529844
2-methyl-3-[4-[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]propanoic acid
CID 120540979
N-[1-[4-(cyclopropylcarbamoylamino)anilino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 55531749
3-methyl-N-[3-methyl-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 3919452
3-methyl-N-[3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
CID 51148319
1-N-cyclopropyl-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide
CID 109043347
N-[1-(3-acetamido-2-methylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 134019283
N-[1-[3-(1,3-dithian-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 46524130

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(cyclopropylcarbamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[1-[4-(cyclopropylcarbamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide (CID 46553767) is N-[1-[4-(cyclopropylcarbamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[1-[4-(cyclopropylcarbamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[1-[4-(cyclopropylcarbamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)NC(C(=O)Nc2ccc(C(=O)NC3CC3)cc2)C(C)C)c1.
What is the InChIKey of N-[1-[4-(cyclopropylcarbamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
The InChIKey is ZQLVNVAETGBEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-14(2)20(26-22(28)17-6-4-5-15(3)13-17)23(29)25-18-9-7-16(8-10-18)21(27)24-19-11-12-19/h4-10,13-14,19-20H,11-12H2,1-3H3,(H,24,27)(H,25,29)(H,26,28).
What are the key properties of N-[1-[4-(cyclopropylcarbamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide?
N-[1-[4-(cyclopropylcarbamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide has a molecular weight of 393.49 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(cyclopropylcarbamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 46553767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).