1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(2-hydroxyethoxy)ethyl]-2-(1-phenoxyethyl)benzimidazole-5-carboxamide

C30H35N3O6 — CID 73352225

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(2-hydroxyethoxy)ethyl]-2-(1-phenoxyethyl)benzimidazole-5-carboxamide
SMILESCOc1ccc(CCn2c(C(C)Oc3ccccc3)nc3cc(C(=O)NCCOCCO)ccc32)cc1OC
InChIInChI=1S/C30H35N3O6/c1-21(39-24-7-5-4-6-8-24)29-32-25-20-23(30(35)31-14-17-38-18-16-34)10-11-26(25)33(29)15-13-22-9-12-27(36-2)28(19-22)37-3/h4-12,19-21,34H,13-18H2,1-3H3,(H,31,35)
InChIKeyVEPADYYTVMUNQS-UHFFFAOYSA-N
MW533.63 g/mol
LogP4.17
Rot. Bonds14

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(2-hydroxyethoxy)ethyl]-2-(1-phenoxyethyl)benzimidazole-5-carboxamide

1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(2-hydroxyethoxy)ethyl]-2-(1-phenoxyethyl)benzimidazole-5-carboxamide (PubChem CID 73352225) has the molecular formula C30H35N3O6 and a molecular weight of 533.63 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(2-hydroxyethoxy)ethyl]-2-(1-phenoxyethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(2-hydroxyethoxy)ethyl]-2-(1-phenoxyethyl)benzimidazole-5-carboxamide
PubChem CID73352225
Molecular FormulaC30H35N3O6
Molecular Weight533.63 g/mol
Exact Mass533.25
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(2-hydroxyethoxy)ethyl]-2-(1-phenoxyethyl)benzimidazole-5-carboxamide
SMILESCOc1ccc(CCn2c(C(C)Oc3ccccc3)nc3cc(C(=O)NCCOCCO)ccc32)cc1OC
InChIInChI=1S/C30H35N3O6/c1-21(39-24-7-5-4-6-8-24)29-32-25-20-23(30(35)31-14-17-38-18-16-34)10-11-26(25)33(29)15-13-22-9-12-27(36-2)28(19-22)37-3/h4-12,19-21,34H,13-18H2,1-3H3,(H,31,35)
InChIKeyVEPADYYTVMUNQS-UHFFFAOYSA-N
XLogP4.17
TPSA104.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.63
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(1-phenoxyethyl)-1-(2-phenylethyl)-N-propan-2-ylbenzimidazole-5-carboxamide
CID 134127106
1-[(3-methoxyphenyl)methyl]-2-(1-phenoxyethyl)-N-(2-phenylethyl)benzimidazole-5-carboxamide
CID 134127016
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethylbenzimidazole-5-carboxylic acid
CID 46309772
1-[5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]benzimidazol-2-yl]ethanol
CID 46309801
3,4-dimethoxy-N-[2-[1-(3-phenylpropyl)benzimidazol-2-yl]ethyl]benzamide
CID 16976863
5-chloro-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-propan-2-ylbenzimidazole
CID 46309795
3,4-dimethoxy-N-[1-[1-[4-(2-methoxyphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 17010037
3,4-dimethoxy-N-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]propyl]benzamide
CID 16983900
3,4-dimethoxy-N-[3-[1-(2-methylpropyl)benzimidazol-2-yl]propyl]benzamide
CID 7080090
N-[5-(1-benzylbenzimidazol-2-yl)pentyl]-3,4-dimethoxybenzamide
CID 16990908
2-(3,4-dimethoxyphenyl)-N-[1-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]ethyl]acetamide
CID 16972885
2-amino-N,1-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 1398575

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(2-hydroxyethoxy)ethyl]-2-(1-phenoxyethyl)benzimidazole-5-carboxamide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(2-hydroxyethoxy)ethyl]-2-(1-phenoxyethyl)benzimidazole-5-carboxamide (CID 73352225) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(2-hydroxyethoxy)ethyl]-2-(1-phenoxyethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(2-hydroxyethoxy)ethyl]-2-(1-phenoxyethyl)benzimidazole-5-carboxamide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(2-hydroxyethoxy)ethyl]-2-(1-phenoxyethyl)benzimidazole-5-carboxamide is COc1ccc(CCn2c(C(C)Oc3ccccc3)nc3cc(C(=O)NCCOCCO)ccc32)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(2-hydroxyethoxy)ethyl]-2-(1-phenoxyethyl)benzimidazole-5-carboxamide?
The InChIKey is VEPADYYTVMUNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O6/c1-21(39-24-7-5-4-6-8-24)29-32-25-20-23(30(35)31-14-17-38-18-16-34)10-11-26(25)33(29)15-13-22-9-12-27(36-2)28(19-22)37-3/h4-12,19-21,34H,13-18H2,1-3H3,(H,31,35).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(2-hydroxyethoxy)ethyl]-2-(1-phenoxyethyl)benzimidazole-5-carboxamide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(2-hydroxyethoxy)ethyl]-2-(1-phenoxyethyl)benzimidazole-5-carboxamide has a molecular weight of 533.63 g/mol, XLogP of 4.17, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(2-hydroxyethoxy)ethyl]-2-(1-phenoxyethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 73352225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).