2-(2,6-dichloroanilino)-N-(6,7-dihydro-1H-benzimidazol-2-yl)-3H-benzimidazole-5-carboxamide

C21H16Cl2N6O — CID 90736029

IUPAC2-(2,6-dichloroanilino)-N-(6,7-dihydro-1H-benzimidazol-2-yl)-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1nc2c([nH]1)CCC=C2)c1ccc2nc(Nc3c(Cl)cccc3Cl)[nH]c2c1
InChIInChI=1S/C21H16Cl2N6O/c22-12-4-3-5-13(23)18(12)28-20-26-16-9-8-11(10-17(16)27-20)19(30)29-21-24-14-6-1-2-7-15(14)25-21/h1,3-6,8-10H,2,7H2,(H2,26,27,28)(H2,24,25,29,30)
InChIKeyLMSVZKNRCWTCAO-UHFFFAOYSA-N
MW439.31 g/mol
LogP5.55
Rot. Bonds4

About 2-(2,6-dichloroanilino)-N-(6,7-dihydro-1H-benzimidazol-2-yl)-3H-benzimidazole-5-carboxamide

2-(2,6-dichloroanilino)-N-(6,7-dihydro-1H-benzimidazol-2-yl)-3H-benzimidazole-5-carboxamide (PubChem CID 90736029) has the molecular formula C21H16Cl2N6O and a molecular weight of 439.31 g/mol. Its IUPAC name is 2-(2,6-dichloroanilino)-N-(6,7-dihydro-1H-benzimidazol-2-yl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2,6-dichloroanilino)-N-(6,7-dihydro-1H-benzimidazol-2-yl)-3H-benzimidazole-5-carboxamide
PubChem CID90736029
Molecular FormulaC21H16Cl2N6O
Molecular Weight439.31 g/mol
Exact Mass438.08
IUPAC Name2-(2,6-dichloroanilino)-N-(6,7-dihydro-1H-benzimidazol-2-yl)-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1nc2c([nH]1)CCC=C2)c1ccc2nc(Nc3c(Cl)cccc3Cl)[nH]c2c1
InChIInChI=1S/C21H16Cl2N6O/c22-12-4-3-5-13(23)18(12)28-20-26-16-9-8-11(10-17(16)27-20)19(30)29-21-24-14-6-1-2-7-15(14)25-21/h1,3-6,8-10H,2,7H2,(H2,26,27,28)(H2,24,25,29,30)
InChIKeyLMSVZKNRCWTCAO-UHFFFAOYSA-N
XLogP5.55
TPSA98.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.31
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-(2,6-dichloroanilino)-N-(6,7-dihydro-1H-benzimidazol-2-yl)-3H-benzimidazole-5-carboxamide 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-(3-bromophenyl)-2-(2,6-dichloroanilino)-3H-benzimidazole-5-carboxamide
CID 45138811
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,6-dichloroanilino)-3H-benzimidazole-5-carboxamide
CID 87318781
N-(4-chloro-2-pyridinyl)-2-(2,6-dichloroanilino)-3H-benzimidazole-5-carboxamide;cyclobutanamine
CID 143961942
2-(2,6-dichloroanilino)-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide
CID 45137916
2-(2,6-dichloroanilino)-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-3H-benzimidazole-5-carboxamide
CID 67231867
methyl 2-[(3-methylbenzoyl)amino]-3H-benzimidazole-5-carboxylate
CID 169214807
3-amino-N-(1H-benzimidazol-2-yl)benzamide
CID 62060005
N-(2H-benzotriazol-5-yl)-2-(2,4-dichloroanilino)-3H-benzimidazole-5-carboxamide
CID 123886991
N-(4-chloro-3-fluorophenyl)-2-(2,6-dichloroanilino)-6-fluoro-1H-benzimidazole-5-carboxamide
CID 45137009
N-(1H-benzimidazol-2-yl)-3-cyanobenzamide
CID 2635761
1-[2-(2,6-dichloroanilino)-3H-imidazo[4,5-c]pyridin-6-yl]ethanone
CID 90793369
2-(2,6-dichloroanilino)-3H-imidazo[4,5-c]pyridine-6-carboxylic acid
CID 67327957

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloroanilino)-N-(6,7-dihydro-1H-benzimidazol-2-yl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(2,6-dichloroanilino)-N-(6,7-dihydro-1H-benzimidazol-2-yl)-3H-benzimidazole-5-carboxamide (CID 90736029) is 2-(2,6-dichloroanilino)-N-(6,7-dihydro-1H-benzimidazol-2-yl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2,6-dichloroanilino)-N-(6,7-dihydro-1H-benzimidazol-2-yl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2,6-dichloroanilino)-N-(6,7-dihydro-1H-benzimidazol-2-yl)-3H-benzimidazole-5-carboxamide is O=C(Nc1nc2c([nH]1)CCC=C2)c1ccc2nc(Nc3c(Cl)cccc3Cl)[nH]c2c1.
What is the InChIKey of 2-(2,6-dichloroanilino)-N-(6,7-dihydro-1H-benzimidazol-2-yl)-3H-benzimidazole-5-carboxamide?
The InChIKey is LMSVZKNRCWTCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N6O/c22-12-4-3-5-13(23)18(12)28-20-26-16-9-8-11(10-17(16)27-20)19(30)29-21-24-14-6-1-2-7-15(14)25-21/h1,3-6,8-10H,2,7H2,(H2,26,27,28)(H2,24,25,29,30).
What are the key properties of 2-(2,6-dichloroanilino)-N-(6,7-dihydro-1H-benzimidazol-2-yl)-3H-benzimidazole-5-carboxamide?
2-(2,6-dichloroanilino)-N-(6,7-dihydro-1H-benzimidazol-2-yl)-3H-benzimidazole-5-carboxamide has a molecular weight of 439.31 g/mol, XLogP of 5.55, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloroanilino)-N-(6,7-dihydro-1H-benzimidazol-2-yl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 90736029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).