2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylic acid;methyl 2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylate

C31H24Cl4N6O4 — CID 162200376

IUPAC2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylic acid;methyl 2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1c(Cl)cccc1Cl)n2C.Cn1c(Nc2c(Cl)cccc2Cl)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H13Cl2N3O2.C15H11Cl2N3O2/c1-21-13-7-6-9(15(22)23-2)8-12(13)19-16(21)20-14-10(17)4-3-5-11(14)18;1-20-12-6-5-8(14(21)22)7-11(12)18-15(20)19-13-9(16)3-2-4-10(13)17/h3-8H,1-2H3,(H,19,20);2-7H,1H3,(H,18,19)(H,21,22)
InChIKeyZRMRMLYAOPGXDK-UHFFFAOYSA-N
MW686.38 g/mol
LogP8.73
Rot. Bonds6

About 2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylic acid;methyl 2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylate

2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylic acid;methyl 2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylate (PubChem CID 162200376) has the molecular formula C31H24Cl4N6O4 and a molecular weight of 686.38 g/mol. Its IUPAC name is 2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylic acid;methyl 2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Name2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylic acid;methyl 2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylate
PubChem CID162200376
Molecular FormulaC31H24Cl4N6O4
Molecular Weight686.38 g/mol
Exact Mass684.06
IUPAC Name2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylic acid;methyl 2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1c(Cl)cccc1Cl)n2C.Cn1c(Nc2c(Cl)cccc2Cl)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H13Cl2N3O2.C15H11Cl2N3O2/c1-21-13-7-6-9(15(22)23-2)8-12(13)19-16(21)20-14-10(17)4-3-5-11(14)18;1-20-12-6-5-8(14(21)22)7-11(12)18-15(20)19-13-9(16)3-2-4-10(13)17/h3-8H,1-2H3,(H,19,20);2-7H,1H3,(H,18,19)(H,21,22)
InChIKeyZRMRMLYAOPGXDK-UHFFFAOYSA-N
XLogP8.73
TPSA123.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.38
LogP ≤ 58.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-(2,6-dichloroanilino)-1-methyl-N-(1-methylcyclohexyl)benzimidazole-5-carboxamide
CID 58562143
1-(4-carbamoyl-2,6-dichlorophenyl)-2-(2,6-dichloroanilino)benzimidazole-5-carboxylic acid
CID 67231028
N-(4-tert-butyl-2-pyridinyl)-2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxamide
CID 58562138
1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid
CID 155083643
methyl 1-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]benzimidazole-5-carboxylate
CID 69401976
1-(4-carbamoyl-2-cyanophenyl)-2-(2,6-dichloroanilino)benzimidazole-5-carboxylic acid
CID 67230325
2-(2,6-difluoroanilino)-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 67229775
methyl 1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
CID 58397510
methyl 2-amino-1-(2-chlorophenyl)benzimidazole-5-carboxylate
CID 139659046
1-methyl-2-(phenylmethoxycarbonylamino)benzimidazole-5-carboxylic acid
CID 155083666
methyl 2-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylamino)-1-methylbenzimidazole-5-carboxylate
CID 155083565
N-(4-chloro-2-pyridinyl)-2-(2,6-dichloroanilino)-1-(3-methoxypropyl)benzimidazole-5-carboxamide
CID 58562336

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylic acid;methyl 2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylate?
The IUPAC name of 2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylic acid;methyl 2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylate (CID 162200376) is 2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylic acid;methyl 2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylate.
What is the SMILES notation for 2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylic acid;methyl 2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylate?
The canonical SMILES for 2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylic acid;methyl 2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(Nc1c(Cl)cccc1Cl)n2C.Cn1c(Nc2c(Cl)cccc2Cl)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylic acid;methyl 2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylate?
The InChIKey is ZRMRMLYAOPGXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O2.C15H11Cl2N3O2/c1-21-13-7-6-9(15(22)23-2)8-12(13)19-16(21)20-14-10(17)4-3-5-11(14)18;1-20-12-6-5-8(14(21)22)7-11(12)18-15(20)19-13-9(16)3-2-4-10(13)17/h3-8H,1-2H3,(H,19,20);2-7H,1H3,(H,18,19)(H,21,22).
What are the key properties of 2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylic acid;methyl 2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylate?
2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylic acid;methyl 2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylate has a molecular weight of 686.38 g/mol, XLogP of 8.73, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylic acid;methyl 2-(2,6-dichloroanilino)-1-methylbenzimidazole-5-carboxylate is sourced from PubChem (CID 162200376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).