3,4-dimethoxy-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]benzamide

C27H29N3O3 — CID 4671577

IUPAC3,4-dimethoxy-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]benzamide
SMILESCOc1ccc(C(=O)NCCCc2nc3ccccc3n2Cc2ccccc2C)cc1OC
InChIInChI=1S/C27H29N3O3/c1-19-9-4-5-10-21(19)18-30-23-12-7-6-11-22(23)29-26(30)13-8-16-28-27(31)20-14-15-24(32-2)25(17-20)33-3/h4-7,9-12,14-15,17H,8,13,16,18H2,1-3H3,(H,28,31)
InChIKeyOWGMEXXMECNPAB-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.77
Rot. Bonds9

About 3,4-dimethoxy-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]benzamide

3,4-dimethoxy-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]benzamide (PubChem CID 4671577) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]benzamide
PubChem CID4671577
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name3,4-dimethoxy-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]benzamide
SMILESCOc1ccc(C(=O)NCCCc2nc3ccccc3n2Cc2ccccc2C)cc1OC
InChIInChI=1S/C27H29N3O3/c1-19-9-4-5-10-21(19)18-30-23-12-7-6-11-22(23)29-26(30)13-8-16-28-27(31)20-14-15-24(32-2)25(17-20)33-3/h4-7,9-12,14-15,17H,8,13,16,18H2,1-3H3,(H,28,31)
InChIKeyOWGMEXXMECNPAB-UHFFFAOYSA-N
XLogP4.77
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.77
H-Bond Donors ≤ 51
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 3,4-dimethoxy-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]benzamide (CID 4671577) is 3,4-dimethoxy-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]benzamide is COc1ccc(C(=O)NCCCc2nc3ccccc3n2Cc2ccccc2C)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]benzamide?
The InChIKey is OWGMEXXMECNPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-19-9-4-5-10-21(19)18-30-23-12-7-6-11-22(23)29-26(30)13-8-16-28-27(31)20-14-15-24(32-2)25(17-20)33-3/h4-7,9-12,14-15,17H,8,13,16,18H2,1-3H3,(H,28,31).
What are the key properties of 3,4-dimethoxy-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]benzamide?
3,4-dimethoxy-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]benzamide has a molecular weight of 443.55 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]benzamide is sourced from PubChem (CID 4671577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).