1-butyl-N-[(2,3-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxamide

C30H35N3O6 — CID 45270738

IUPAC1-butyl-N-[(2,3-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxamide
SMILESCCCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2cc(C(=O)NCc3cccc(OC)c3OC)ccc21
InChIInChI=1S/C30H35N3O6/c1-7-8-14-33-23-13-12-19(30(34)31-18-20-10-9-11-24(35-2)27(20)38-5)15-22(23)32-29(33)21-16-25(36-3)28(39-6)26(17-21)37-4/h9-13,15-17H,7-8,14,18H2,1-6H3,(H,31,34)
InChIKeyMGYKOHKOKIMQCR-UHFFFAOYSA-N
MW533.63 g/mol
LogP5.48
Rot. Bonds12

About 1-butyl-N-[(2,3-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxamide

1-butyl-N-[(2,3-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxamide (PubChem CID 45270738) has the molecular formula C30H35N3O6 and a molecular weight of 533.63 g/mol. Its IUPAC name is 1-butyl-N-[(2,3-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[(2,3-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxamide
PubChem CID45270738
Molecular FormulaC30H35N3O6
Molecular Weight533.63 g/mol
Exact Mass533.25
IUPAC Name1-butyl-N-[(2,3-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxamide
SMILESCCCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2cc(C(=O)NCc3cccc(OC)c3OC)ccc21
InChIInChI=1S/C30H35N3O6/c1-7-8-14-33-23-13-12-19(30(34)31-18-20-10-9-11-24(35-2)27(20)38-5)15-22(23)32-29(33)21-16-25(36-3)28(39-6)26(17-21)37-4/h9-13,15-17H,7-8,14,18H2,1-6H3,(H,31,34)
InChIKeyMGYKOHKOKIMQCR-UHFFFAOYSA-N
XLogP5.48
TPSA93.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[(2,3-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-butyl-N-[(2,3-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxamide (CID 45270738) is 1-butyl-N-[(2,3-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-butyl-N-[(2,3-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-butyl-N-[(2,3-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxamide is CCCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2cc(C(=O)NCc3cccc(OC)c3OC)ccc21.
What is the InChIKey of 1-butyl-N-[(2,3-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxamide?
The InChIKey is MGYKOHKOKIMQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O6/c1-7-8-14-33-23-13-12-19(30(34)31-18-20-10-9-11-24(35-2)27(20)38-5)15-22(23)32-29(33)21-16-25(36-3)28(39-6)26(17-21)37-4/h9-13,15-17H,7-8,14,18H2,1-6H3,(H,31,34).
What are the key properties of 1-butyl-N-[(2,3-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxamide?
1-butyl-N-[(2,3-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxamide has a molecular weight of 533.63 g/mol, XLogP of 5.48, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[(2,3-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 45270738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).