4-[[2-(4-bromoanilino)acetyl]amino]-N-butylbenzamide

C19H22BrN3O2 — CID 54811246

IUPAC4-[[2-(4-bromoanilino)acetyl]amino]-N-butylbenzamide
SMILESCCCCNC(=O)c1ccc(NC(=O)CNc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H22BrN3O2/c1-2-3-12-21-19(25)14-4-8-17(9-5-14)23-18(24)13-22-16-10-6-15(20)7-11-16/h4-11,22H,2-3,12-13H2,1H3,(H,21,25)(H,23,24)
InChIKeyHWGCTTAKHTZJOG-UHFFFAOYSA-N
MW404.31 g/mol
LogP4.03
Rot. Bonds8

About 4-[[2-(4-bromoanilino)acetyl]amino]-N-butylbenzamide

4-[[2-(4-bromoanilino)acetyl]amino]-N-butylbenzamide (PubChem CID 54811246) has the molecular formula C19H22BrN3O2 and a molecular weight of 404.31 g/mol. Its IUPAC name is 4-[[2-(4-bromoanilino)acetyl]amino]-N-butylbenzamide.

Molecular Properties

Compound Name4-[[2-(4-bromoanilino)acetyl]amino]-N-butylbenzamide
PubChem CID54811246
Molecular FormulaC19H22BrN3O2
Molecular Weight404.31 g/mol
Exact Mass403.09
IUPAC Name4-[[2-(4-bromoanilino)acetyl]amino]-N-butylbenzamide
SMILESCCCCNC(=O)c1ccc(NC(=O)CNc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H22BrN3O2/c1-2-3-12-21-19(25)14-4-8-17(9-5-14)23-18(24)13-22-16-10-6-15(20)7-11-16/h4-11,22H,2-3,12-13H2,1H3,(H,21,25)(H,23,24)
InChIKeyHWGCTTAKHTZJOG-UHFFFAOYSA-N
XLogP4.03
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[2-(4-bromoanilino)acetyl]amino]-N-butylbenzamide 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-butyl-4-[[2-[4-(butylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 54832366
4-[[2-(4-bromoanilino)acetyl]amino]-N-propylbenzamide
CID 54811079
4-[[2-(4-acetamidoanilino)acetyl]amino]-N-butylbenzamide
CID 54809409
4-[(2-anilinoacetyl)amino]-N-butylbenzamide
CID 54810364
3-[[2-(4-bromoanilino)-2-oxoethyl]amino]-N-butylbenzamide
CID 54833854
4-N-(4-bromophenyl)-1-N-butylbenzene-1,4-dicarboxamide
CID 109043765
2-(4-bromoanilino)-N-butylacetamide
CID 39385109
4-[[2-(2-bromoanilino)acetyl]amino]-N-butylbenzamide
CID 54816290
N-butyl-3-[[2-[4-(butylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54831919
4-[[2-[4-[acetyl(methyl)amino]anilino]acetyl]amino]-N-butylbenzamide
CID 54811232
4-[[2-(4-bromophenoxy)acetyl]amino]-N-butylbenzamide
CID 17195175
N-butyl-4-[[2-[4-[methyl(phenyl)carbamoyl]anilino]acetyl]amino]benzamide
CID 54838526

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-bromoanilino)acetyl]amino]-N-butylbenzamide?
The IUPAC name of 4-[[2-(4-bromoanilino)acetyl]amino]-N-butylbenzamide (CID 54811246) is 4-[[2-(4-bromoanilino)acetyl]amino]-N-butylbenzamide.
What is the SMILES notation for 4-[[2-(4-bromoanilino)acetyl]amino]-N-butylbenzamide?
The canonical SMILES for 4-[[2-(4-bromoanilino)acetyl]amino]-N-butylbenzamide is CCCCNC(=O)c1ccc(NC(=O)CNc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[[2-(4-bromoanilino)acetyl]amino]-N-butylbenzamide?
The InChIKey is HWGCTTAKHTZJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O2/c1-2-3-12-21-19(25)14-4-8-17(9-5-14)23-18(24)13-22-16-10-6-15(20)7-11-16/h4-11,22H,2-3,12-13H2,1H3,(H,21,25)(H,23,24).
What are the key properties of 4-[[2-(4-bromoanilino)acetyl]amino]-N-butylbenzamide?
4-[[2-(4-bromoanilino)acetyl]amino]-N-butylbenzamide has a molecular weight of 404.31 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-bromoanilino)acetyl]amino]-N-butylbenzamide is sourced from PubChem (CID 54811246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).