2-[4-(2-chlorophenoxy)phenyl]-N-(3-methylbutyl)-3H-benzimidazole-5-carboxamide

C25H24ClN3O2 — CID 25192220

IUPAC2-[4-(2-chlorophenoxy)phenyl]-N-(3-methylbutyl)-3H-benzimidazole-5-carboxamide
SMILESCC(C)CCNC(=O)c1ccc2nc(-c3ccc(Oc4ccccc4Cl)cc3)[nH]c2c1
InChIInChI=1S/C25H24ClN3O2/c1-16(2)13-14-27-25(30)18-9-12-21-22(15-18)29-24(28-21)17-7-10-19(11-8-17)31-23-6-4-3-5-20(23)26/h3-12,15-16H,13-14H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyDHNZHCARDAQLDB-UHFFFAOYSA-N
MW433.94 g/mol
LogP6.45
Rot. Bonds7

About 2-[4-(2-chlorophenoxy)phenyl]-N-(3-methylbutyl)-3H-benzimidazole-5-carboxamide

2-[4-(2-chlorophenoxy)phenyl]-N-(3-methylbutyl)-3H-benzimidazole-5-carboxamide (PubChem CID 25192220) has the molecular formula C25H24ClN3O2 and a molecular weight of 433.94 g/mol. Its IUPAC name is 2-[4-(2-chlorophenoxy)phenyl]-N-(3-methylbutyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(2-chlorophenoxy)phenyl]-N-(3-methylbutyl)-3H-benzimidazole-5-carboxamide
PubChem CID25192220
Molecular FormulaC25H24ClN3O2
Molecular Weight433.94 g/mol
Exact Mass433.16
IUPAC Name2-[4-(2-chlorophenoxy)phenyl]-N-(3-methylbutyl)-3H-benzimidazole-5-carboxamide
SMILESCC(C)CCNC(=O)c1ccc2nc(-c3ccc(Oc4ccccc4Cl)cc3)[nH]c2c1
InChIInChI=1S/C25H24ClN3O2/c1-16(2)13-14-27-25(30)18-9-12-21-22(15-18)29-24(28-21)17-7-10-19(11-8-17)31-23-6-4-3-5-20(23)26/h3-12,15-16H,13-14H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyDHNZHCARDAQLDB-UHFFFAOYSA-N
XLogP6.45
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.94
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenoxy)phenyl]-N-(3-methylbutyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-(2-chlorophenoxy)phenyl]-N-(3-methylbutyl)-3H-benzimidazole-5-carboxamide (CID 25192220) is 2-[4-(2-chlorophenoxy)phenyl]-N-(3-methylbutyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-(2-chlorophenoxy)phenyl]-N-(3-methylbutyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-(2-chlorophenoxy)phenyl]-N-(3-methylbutyl)-3H-benzimidazole-5-carboxamide is CC(C)CCNC(=O)c1ccc2nc(-c3ccc(Oc4ccccc4Cl)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-(2-chlorophenoxy)phenyl]-N-(3-methylbutyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is DHNZHCARDAQLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O2/c1-16(2)13-14-27-25(30)18-9-12-21-22(15-18)29-24(28-21)17-7-10-19(11-8-17)31-23-6-4-3-5-20(23)26/h3-12,15-16H,13-14H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 2-[4-(2-chlorophenoxy)phenyl]-N-(3-methylbutyl)-3H-benzimidazole-5-carboxamide?
2-[4-(2-chlorophenoxy)phenyl]-N-(3-methylbutyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 433.94 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorophenoxy)phenyl]-N-(3-methylbutyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 25192220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).