N-[4-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide

C27H30N4O3 — CID 54840381

IUPACN-[4-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide
SMILESCCC(C)NC(=O)c1cccc(NC(=O)CNc2ccc(NC(=O)c3cccc(C)c3)cc2)c1
InChIInChI=1S/C27H30N4O3/c1-4-19(3)29-26(33)21-9-6-10-24(16-21)30-25(32)17-28-22-11-13-23(14-12-22)31-27(34)20-8-5-7-18(2)15-20/h5-16,19,28H,4,17H2,1-3H3,(H,29,33)(H,30,32)(H,31,34)
InChIKeyVOPYLDRDKQIICI-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.83
Rot. Bonds9

About N-[4-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide

N-[4-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide (PubChem CID 54840381) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[4-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide
PubChem CID54840381
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC NameN-[4-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide
SMILESCCC(C)NC(=O)c1cccc(NC(=O)CNc2ccc(NC(=O)c3cccc(C)c3)cc2)c1
InChIInChI=1S/C27H30N4O3/c1-4-19(3)29-26(33)21-9-6-10-24(16-21)30-25(32)17-28-22-11-13-23(14-12-22)31-27(34)20-8-5-7-18(2)15-20/h5-16,19,28H,4,17H2,1-3H3,(H,29,33)(H,30,32)(H,31,34)
InChIKeyVOPYLDRDKQIICI-UHFFFAOYSA-N
XLogP4.83
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze N-[4-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butan-2-yl-3-[[2-(4-methylanilino)-2-oxoethyl]amino]benzamide
CID 54834919
N-butan-2-yl-3-[[2-(3,5-dimethylanilino)acetyl]amino]benzamide
CID 54813452
3-methyl-N-[4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]phenyl]benzamide
CID 54833495
N-butan-2-yl-3-[[2-(4-chloroanilino)-2-oxoethyl]amino]benzamide
CID 54833658
3-[[2-(3-acetamidoanilino)acetyl]amino]-N-butan-2-ylbenzamide
CID 54831805
N-butan-2-yl-3-[[2-[4-(dimethylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54840688
3-methyl-N-[4-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]phenyl]benzamide
CID 54840407
3-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]-N-tert-butylbenzamide
CID 54844628
N-butan-2-yl-3-[[2-[3-(2-methylpropanoylamino)anilino]-2-oxoethyl]amino]benzamide
CID 54834956
3-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54844325
N-butan-2-yl-3-[[2-[4-(tert-butylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 54835192
N-[(2S)-butan-2-yl]-3-[(4-methylbenzoyl)amino]benzamide
CID 42427411

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide?
The IUPAC name of N-[4-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide (CID 54840381) is N-[4-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide.
What is the SMILES notation for N-[4-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide?
The canonical SMILES for N-[4-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide is CCC(C)NC(=O)c1cccc(NC(=O)CNc2ccc(NC(=O)c3cccc(C)c3)cc2)c1.
What is the InChIKey of N-[4-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide?
The InChIKey is VOPYLDRDKQIICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-4-19(3)29-26(33)21-9-6-10-24(16-21)30-25(32)17-28-22-11-13-23(14-12-22)31-27(34)20-8-5-7-18(2)15-20/h5-16,19,28H,4,17H2,1-3H3,(H,29,33)(H,30,32)(H,31,34).
What are the key properties of N-[4-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide?
N-[4-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide has a molecular weight of 458.56 g/mol, XLogP of 4.83, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]phenyl]-3-methylbenzamide is sourced from PubChem (CID 54840381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).