4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

C29H30BrN7O2 — CID 23549801

IUPAC4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCc1ccc(NC(=O)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)c2ccc(C3CCCCC3)cc2)cc1Br
InChIInChI=1S/C29H30BrN7O2/c1-19-7-14-24(17-26(19)30)31-29(39)37(25-15-12-22(13-16-25)21-5-3-2-4-6-21)18-20-8-10-23(11-9-20)27(38)32-28-33-35-36-34-28/h7-17,21H,2-6,18H2,1H3,(H,31,39)(H2,32,33,34,35,36,38)
InChIKeyXTOSHYDDECSRHJ-UHFFFAOYSA-N
MW588.51 g/mol
LogP6.81
Rot. Bonds7

About 4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 23549801) has the molecular formula C29H30BrN7O2 and a molecular weight of 588.51 g/mol. Its IUPAC name is 4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID23549801
Molecular FormulaC29H30BrN7O2
Molecular Weight588.51 g/mol
Exact Mass587.16
IUPAC Name4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCc1ccc(NC(=O)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)c2ccc(C3CCCCC3)cc2)cc1Br
InChIInChI=1S/C29H30BrN7O2/c1-19-7-14-24(17-26(19)30)31-29(39)37(25-15-12-22(13-16-25)21-5-3-2-4-6-21)18-20-8-10-23(11-9-20)27(38)32-28-33-35-36-34-28/h7-17,21H,2-6,18H2,1H3,(H,31,39)(H2,32,33,34,35,36,38)
InChIKeyXTOSHYDDECSRHJ-UHFFFAOYSA-N
XLogP6.81
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.51
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 23549801) is 4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is Cc1ccc(NC(=O)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)c2ccc(C3CCCCC3)cc2)cc1Br.
What is the InChIKey of 4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is XTOSHYDDECSRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrN7O2/c1-19-7-14-24(17-26(19)30)31-29(39)37(25-15-12-22(13-16-25)21-5-3-2-4-6-21)18-20-8-10-23(11-9-20)27(38)32-28-33-35-36-34-28/h7-17,21H,2-6,18H2,1H3,(H,31,39)(H2,32,33,34,35,36,38).
What are the key properties of 4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 588.51 g/mol, XLogP of 6.81, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-[(3-bromo-4-methylphenyl)carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 23549801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).