N-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide

C29H33N3O4 — CID 3561907

IUPACN-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCCc2nc3ccccc3n2Cc2cc(C)ccc2C)cc(OC)c1OC
InChIInChI=1S/C29H33N3O4/c1-19-12-13-20(2)22(15-19)18-32-24-10-7-6-9-23(24)31-27(32)11-8-14-30-29(33)21-16-25(34-3)28(36-5)26(17-21)35-4/h6-7,9-10,12-13,15-17H,8,11,14,18H2,1-5H3,(H,30,33)
InChIKeyJCLYCNYDDWLMMQ-UHFFFAOYSA-N
MW487.60 g/mol
LogP5.09
Rot. Bonds10

About N-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide

N-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide (PubChem CID 3561907) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is N-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide
PubChem CID3561907
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC NameN-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCCc2nc3ccccc3n2Cc2cc(C)ccc2C)cc(OC)c1OC
InChIInChI=1S/C29H33N3O4/c1-19-12-13-20(2)22(15-19)18-32-24-10-7-6-9-23(24)31-27(32)11-8-14-30-29(33)21-16-25(34-3)28(36-5)26(17-21)35-4/h6-7,9-10,12-13,15-17H,8,11,14,18H2,1-5H3,(H,30,33)
InChIKeyJCLYCNYDDWLMMQ-UHFFFAOYSA-N
XLogP5.09
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide (CID 3561907) is N-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCCCc2nc3ccccc3n2Cc2cc(C)ccc2C)cc(OC)c1OC.
What is the InChIKey of N-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide?
The InChIKey is JCLYCNYDDWLMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-19-12-13-20(2)22(15-19)18-32-24-10-7-6-9-23(24)31-27(32)11-8-14-30-29(33)21-16-25(34-3)28(36-5)26(17-21)35-4/h6-7,9-10,12-13,15-17H,8,11,14,18H2,1-5H3,(H,30,33).
What are the key properties of N-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide?
N-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide has a molecular weight of 487.60 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 3561907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).