N,N'-bis[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]hexanediamide

C36H38N4O4 — CID 4945136

IUPACN,N'-bis[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]hexanediamide
SMILESCc1ccc(NC(=O)c2ccccc2NC(=O)CCCCC(=O)Nc2ccccc2C(=O)Nc2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C36H38N4O4/c1-23-17-19-27(21-25(23)3)37-35(43)29-11-5-7-13-31(29)39-33(41)15-9-10-16-34(42)40-32-14-8-6-12-30(32)36(44)38-28-20-18-24(2)26(4)22-28/h5-8,11-14,17-22H,9-10,15-16H2,1-4H3,(H,37,43)(H,38,44)(H,39,41)(H,40,42)
InChIKeyBLFCJYBJPOOGDQ-UHFFFAOYSA-N
MW590.72 g/mol
LogP7.56
Rot. Bonds11

About N,N'-bis[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]hexanediamide

N,N'-bis[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]hexanediamide (PubChem CID 4945136) has the molecular formula C36H38N4O4 and a molecular weight of 590.72 g/mol. Its IUPAC name is N,N'-bis[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]hexanediamide.

Molecular Properties

Compound NameN,N'-bis[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]hexanediamide
PubChem CID4945136
Molecular FormulaC36H38N4O4
Molecular Weight590.72 g/mol
Exact Mass590.29
IUPAC NameN,N'-bis[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]hexanediamide
SMILESCc1ccc(NC(=O)c2ccccc2NC(=O)CCCCC(=O)Nc2ccccc2C(=O)Nc2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C36H38N4O4/c1-23-17-19-27(21-25(23)3)37-35(43)29-11-5-7-13-31(29)39-33(41)15-9-10-16-34(42)40-32-14-8-6-12-30(32)36(44)38-28-20-18-24(2)26(4)22-28/h5-8,11-14,17-22H,9-10,15-16H2,1-4H3,(H,37,43)(H,38,44)(H,39,41)(H,40,42)
InChIKeyBLFCJYBJPOOGDQ-UHFFFAOYSA-N
XLogP7.56
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 57.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N'-bis[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]hexanediamide 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

methyl 3-[2-[(3,4-dimethylphenyl)carbamoyl]anilino]-3-oxopropanoate
CID 28637999
N-(3,4-dimethylphenyl)-2-(tetradecanoylcarbamothioylamino)benzamide
CID 54792273
3-phenylpropyl 5-[2-[(3,4-dimethylphenyl)carbamoyl]anilino]-5-oxopentanoate
CID 4923883
1-N,4-N-bis[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
CID 4945134
2-[[2-(4-bromophenoxy)acetyl]amino]-N-(3,4-dimethylphenyl)benzamide
CID 4944441
2-[4-(3,4-dimethylphenyl)butanoylamino]-N-methylbenzamide
CID 110606651
N-(3,4-dimethylphenyl)-2-[(4-phenylbenzoyl)amino]benzamide
CID 4944335
N-(3,4-dimethylphenyl)-2-[[2-(2-methoxyethoxy)benzoyl]amino]benzamide
CID 17355422
N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-2-methylbenzamide
CID 4944581
N-(3,4-dimethylphenyl)-2-[(2-propoxybenzoyl)amino]benzamide
CID 4948024
4-[[2-(tetradecanoylamino)benzoyl]amino]benzoic acid
CID 155548580
N-(3,4-dimethylphenyl)dodecanamide
CID 4067786

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]hexanediamide?
The IUPAC name of N,N'-bis[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]hexanediamide (CID 4945136) is N,N'-bis[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]hexanediamide.
What is the SMILES notation for N,N'-bis[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]hexanediamide?
The canonical SMILES for N,N'-bis[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]hexanediamide is Cc1ccc(NC(=O)c2ccccc2NC(=O)CCCCC(=O)Nc2ccccc2C(=O)Nc2ccc(C)c(C)c2)cc1C.
What is the InChIKey of N,N'-bis[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]hexanediamide?
The InChIKey is BLFCJYBJPOOGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O4/c1-23-17-19-27(21-25(23)3)37-35(43)29-11-5-7-13-31(29)39-33(41)15-9-10-16-34(42)40-32-14-8-6-12-30(32)36(44)38-28-20-18-24(2)26(4)22-28/h5-8,11-14,17-22H,9-10,15-16H2,1-4H3,(H,37,43)(H,38,44)(H,39,41)(H,40,42).
What are the key properties of N,N'-bis[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]hexanediamide?
N,N'-bis[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]hexanediamide has a molecular weight of 590.72 g/mol, XLogP of 7.56, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]hexanediamide is sourced from PubChem (CID 4945136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).