3-benzyl-N-(3-methoxypropyl)-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carboxamide

C24H30N4O3 — CID 42379624

IUPAC3-benzyl-N-(3-methoxypropyl)-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carboxamide
SMILESCOCCCNC(=O)c1cc(NC(=O)C(C)C)cc2nc(C)n(Cc3ccccc3)c12
InChIInChI=1S/C24H30N4O3/c1-16(2)23(29)27-19-13-20(24(30)25-11-8-12-31-4)22-21(14-19)26-17(3)28(22)15-18-9-6-5-7-10-18/h5-7,9-10,13-14,16H,8,11-12,15H2,1-4H3,(H,25,30)(H,27,29)
InChIKeyOOTNSDODVSEWSL-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.75
Rot. Bonds9

About 3-benzyl-N-(3-methoxypropyl)-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carboxamide

3-benzyl-N-(3-methoxypropyl)-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carboxamide (PubChem CID 42379624) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-benzyl-N-(3-methoxypropyl)-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-(3-methoxypropyl)-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carboxamide
PubChem CID42379624
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name3-benzyl-N-(3-methoxypropyl)-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carboxamide
SMILESCOCCCNC(=O)c1cc(NC(=O)C(C)C)cc2nc(C)n(Cc3ccccc3)c12
InChIInChI=1S/C24H30N4O3/c1-16(2)23(29)27-19-13-20(24(30)25-11-8-12-31-4)22-21(14-19)26-17(3)28(22)15-18-9-6-5-7-10-18/h5-7,9-10,13-14,16H,8,11-12,15H2,1-4H3,(H,25,30)(H,27,29)
InChIKeyOOTNSDODVSEWSL-UHFFFAOYSA-N
XLogP3.75
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(3-methoxypropyl)-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carboxamide?
The IUPAC name of 3-benzyl-N-(3-methoxypropyl)-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carboxamide (CID 42379624) is 3-benzyl-N-(3-methoxypropyl)-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carboxamide.
What is the SMILES notation for 3-benzyl-N-(3-methoxypropyl)-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carboxamide?
The canonical SMILES for 3-benzyl-N-(3-methoxypropyl)-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carboxamide is COCCCNC(=O)c1cc(NC(=O)C(C)C)cc2nc(C)n(Cc3ccccc3)c12.
What is the InChIKey of 3-benzyl-N-(3-methoxypropyl)-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carboxamide?
The InChIKey is OOTNSDODVSEWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-16(2)23(29)27-19-13-20(24(30)25-11-8-12-31-4)22-21(14-19)26-17(3)28(22)15-18-9-6-5-7-10-18/h5-7,9-10,13-14,16H,8,11-12,15H2,1-4H3,(H,25,30)(H,27,29).
What are the key properties of 3-benzyl-N-(3-methoxypropyl)-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carboxamide?
3-benzyl-N-(3-methoxypropyl)-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carboxamide has a molecular weight of 422.53 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-(3-methoxypropyl)-2-methyl-6-(2-methylpropanoylamino)benzimidazole-4-carboxamide is sourced from PubChem (CID 42379624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).