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

C40H49N5O4 — CID 155525250

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

2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[2-[2-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethoxy]ethoxy]ethyl]benzimidazole-5-carboxamide (PubChem CID 155525250) has the molecular formula C40H49N5O4 and a molecular weight of 663.86 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[2-[2-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethoxy]ethoxy]ethyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[2-[2-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethoxy]ethoxy]ethyl]benzimidazole-5-carboxamide
• PubChem CID: 155525250
• Molecular Formula: C40H49N5O4
• Molecular Weight: 663.86 g/mol
• Exact Mass: 663.38
• IUPAC Name: 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[2-[2-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethoxy]ethoxy]ethyl]benzimidazole-5-carboxamide
• SMILES: CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCOCCOCCNc2c3c(nc4ccccc24)CCCC3)cc1
• InChI: InChI=1S/C40H49N5O4/c1-4-44(5-2)40(46)30-17-20-37-36(28-30)43-38(27-29-15-18-31(19-16-29)49-6-3)45(37)22-24-48-26-25-47-23-21-41-39-32-11-7-9-13-34(32)42-35-14-10-8-12-33(35)39/h7,9,11,13,15-20,28H,4-6,8,10,12,14,21-27H2,1-3H3,(H,41,42)
• InChIKey: QWAXIXJFJWHJOJ-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 90.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.86
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[2-[2-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethoxy]ethoxy]ethyl]benzimidazole-5-carboxamide?

The IUPAC name of 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[2-[2-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethoxy]ethoxy]ethyl]benzimidazole-5-carboxamide (CID 155525250) is 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[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]-N,N-diethyl-1-[2-[2-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethoxy]ethoxy]ethyl]benzimidazole-5-carboxamide?

The canonical SMILES for 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[2-[2-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethoxy]ethoxy]ethyl]benzimidazole-5-carboxamide is CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCOCCOCCNc2c3c(nc4ccccc24)CCCC3)cc1.

What is the InChIKey of 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[2-[2-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethoxy]ethoxy]ethyl]benzimidazole-5-carboxamide?

The InChIKey is QWAXIXJFJWHJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N5O4/c1-4-44(5-2)40(46)30-17-20-37-36(28-30)43-38(27-29-15-18-31(19-16-29)49-6-3)45(37)22-24-48-26-25-47-23-21-41-39-32-11-7-9-13-34(32)42-35-14-10-8-12-33(35)39/h7,9,11,13,15-20,28H,4-6,8,10,12,14,21-27H2,1-3H3,(H,41,42).

What are the key properties of 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[2-[2-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethoxy]ethoxy]ethyl]benzimidazole-5-carboxamide?

2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[2-[2-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethoxy]ethoxy]ethyl]benzimidazole-5-carboxamide has a molecular weight of 663.86 g/mol, XLogP of 7.08, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[2-[2-[2-(1,2,3,4-tetrahydroacridin-9-ylamino)ethoxy]ethoxy]ethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 155525250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).