2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[2-[2-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethoxy]ethoxy]ethyl]benzimidazole-5-carboxamide

C41H51N5O4 — CID 155557132

IUPAC2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[2-[2-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethoxy]ethoxy]ethyl]benzimidazole-5-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(C(=O)NCCOCCOCCNc4c5c(nc6ccccc46)CCCC5)ccc3n2CCC(C)C)cc1
InChIInChI=1S/C41H51N5O4/c1-4-50-32-16-13-30(14-17-32)27-39-45-37-28-31(15-18-38(37)46(39)22-19-29(2)3)41(47)43-21-24-49-26-25-48-23-20-42-40-33-9-5-7-11-35(33)44-36-12-8-6-10-34(36)40/h5,7,9,11,13-18,28-29H,4,6,8,10,12,19-27H2,1-3H3,(H,42,44)(H,43,47)
InChIKeyKATPQNPJPWWNSE-UHFFFAOYSA-N
MW677.89 g/mol
LogP7.37
Rot. Bonds18

About 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[2-[2-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethoxy]ethoxy]ethyl]benzimidazole-5-carboxamide

2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[2-[2-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethoxy]ethoxy]ethyl]benzimidazole-5-carboxamide (PubChem CID 155557132) has the molecular formula C41H51N5O4 and a molecular weight of 677.89 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[2-[2-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethoxy]ethoxy]ethyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[2-[2-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethoxy]ethoxy]ethyl]benzimidazole-5-carboxamide
PubChem CID155557132
Molecular FormulaC41H51N5O4
Molecular Weight677.89 g/mol
Exact Mass677.39
IUPAC Name2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[2-[2-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethoxy]ethoxy]ethyl]benzimidazole-5-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(C(=O)NCCOCCOCCNc4c5c(nc6ccccc46)CCCC5)ccc3n2CCC(C)C)cc1
InChIInChI=1S/C41H51N5O4/c1-4-50-32-16-13-30(14-17-32)27-39-45-37-28-31(15-18-38(37)46(39)22-19-29(2)3)41(47)43-21-24-49-26-25-48-23-20-42-40-33-9-5-7-11-35(33)44-36-12-8-6-10-34(36)40/h5,7,9,11,13-18,28-29H,4,6,8,10,12,19-27H2,1-3H3,(H,42,44)(H,43,47)
InChIKeyKATPQNPJPWWNSE-UHFFFAOYSA-N
XLogP7.37
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.89
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[2-[2-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethoxy]ethoxy]ethyl]benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[2-[2-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethoxy]ethoxy]ethyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[2-[2-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethoxy]ethoxy]ethyl]benzimidazole-5-carboxamide (CID 155557132) is 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[2-[2-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethoxy]ethoxy]ethyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[2-[2-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethoxy]ethoxy]ethyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[2-[2-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethoxy]ethoxy]ethyl]benzimidazole-5-carboxamide is CCOc1ccc(Cc2nc3cc(C(=O)NCCOCCOCCNc4c5c(nc6ccccc46)CCCC5)ccc3n2CCC(C)C)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[2-[2-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethoxy]ethoxy]ethyl]benzimidazole-5-carboxamide?
The InChIKey is KATPQNPJPWWNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N5O4/c1-4-50-32-16-13-30(14-17-32)27-39-45-37-28-31(15-18-38(37)46(39)22-19-29(2)3)41(47)43-21-24-49-26-25-48-23-20-42-40-33-9-5-7-11-35(33)44-36-12-8-6-10-34(36)40/h5,7,9,11,13-18,28-29H,4,6,8,10,12,19-27H2,1-3H3,(H,42,44)(H,43,47).
What are the key properties of 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[2-[2-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethoxy]ethoxy]ethyl]benzimidazole-5-carboxamide?
2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[2-[2-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethoxy]ethoxy]ethyl]benzimidazole-5-carboxamide has a molecular weight of 677.89 g/mol, XLogP of 7.37, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[2-[2-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethoxy]ethoxy]ethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 155557132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).