methyl 2-(benzylamino)-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylate

C23H20ClN3O2 — CID 166521707

IUPACmethyl 2-(benzylamino)-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)cc2Cl)cc2[nH]c(NCc3ccccc3)nc12
InChIInChI=1S/C23H20ClN3O2/c1-14-8-9-17(19(24)10-14)16-11-18(22(28)29-2)21-20(12-16)26-23(27-21)25-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H2,25,26,27)
InChIKeyORTBNELUIKNRDB-UHFFFAOYSA-N
MW405.89 g/mol
LogP5.59
Rot. Bonds5

About methyl 2-(benzylamino)-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylate

methyl 2-(benzylamino)-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylate (PubChem CID 166521707) has the molecular formula C23H20ClN3O2 and a molecular weight of 405.89 g/mol. Its IUPAC name is methyl 2-(benzylamino)-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(benzylamino)-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylate
PubChem CID166521707
Molecular FormulaC23H20ClN3O2
Molecular Weight405.89 g/mol
Exact Mass405.12
IUPAC Namemethyl 2-(benzylamino)-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)cc2Cl)cc2[nH]c(NCc3ccccc3)nc12
InChIInChI=1S/C23H20ClN3O2/c1-14-8-9-17(19(24)10-14)16-11-18(22(28)29-2)21-20(12-16)26-23(27-21)25-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H2,25,26,27)
InChIKeyORTBNELUIKNRDB-UHFFFAOYSA-N
XLogP5.59
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.89
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzylamino)-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-(benzylamino)-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylate (CID 166521707) is methyl 2-(benzylamino)-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-(benzylamino)-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-(benzylamino)-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylate is COC(=O)c1cc(-c2ccc(C)cc2Cl)cc2[nH]c(NCc3ccccc3)nc12.
What is the InChIKey of methyl 2-(benzylamino)-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylate?
The InChIKey is ORTBNELUIKNRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2/c1-14-8-9-17(19(24)10-14)16-11-18(22(28)29-2)21-20(12-16)26-23(27-21)25-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H2,25,26,27).
What are the key properties of methyl 2-(benzylamino)-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylate?
methyl 2-(benzylamino)-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylate has a molecular weight of 405.89 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzylamino)-6-(2-chloro-4-methylphenyl)-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 166521707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).