2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]benzimidazole-5-carboxamide

C40H49N5O2 — CID 155524523

IUPAC2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]benzimidazole-5-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIInChI=1S/C40H49N5O2/c1-4-44(5-2)40(46)30-21-24-37-36(28-30)43-38(27-29-19-22-31(23-20-29)47-6-3)45(37)26-14-8-7-13-25-41-39-32-15-9-11-17-34(32)42-35-18-12-10-16-33(35)39/h9,11,15,17,19-24,28H,4-8,10,12-14,16,18,25-27H2,1-3H3,(H,41,42)
InChIKeyUTGZBXOXPAIMOK-UHFFFAOYSA-N
MW631.87 g/mol
LogP8.61
Rot. Bonds15

About 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]benzimidazole-5-carboxamide

2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]benzimidazole-5-carboxamide (PubChem CID 155524523) has the molecular formula C40H49N5O2 and a molecular weight of 631.87 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]benzimidazole-5-carboxamide
PubChem CID155524523
Molecular FormulaC40H49N5O2
Molecular Weight631.87 g/mol
Exact Mass631.39
IUPAC Name2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]benzimidazole-5-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIInChI=1S/C40H49N5O2/c1-4-44(5-2)40(46)30-21-24-37-36(28-30)43-38(27-29-19-22-31(23-20-29)47-6-3)45(37)26-14-8-7-13-25-41-39-32-15-9-11-17-34(32)42-35-18-12-10-16-33(35)39/h9,11,15,17,19-24,28H,4-8,10,12-14,16,18,25-27H2,1-3H3,(H,41,42)
InChIKeyUTGZBXOXPAIMOK-UHFFFAOYSA-N
XLogP8.61
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.87
LogP ≤ 58.61
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 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]benzimidazole-5-carboxamide (CID 155524523) is 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]benzimidazole-5-carboxamide is CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]benzimidazole-5-carboxamide?
The InChIKey is UTGZBXOXPAIMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N5O2/c1-4-44(5-2)40(46)30-21-24-37-36(28-30)43-38(27-29-19-22-31(23-20-29)47-6-3)45(37)26-14-8-7-13-25-41-39-32-15-9-11-17-34(32)42-35-18-12-10-16-33(35)39/h9,11,15,17,19-24,28H,4-8,10,12-14,16,18,25-27H2,1-3H3,(H,41,42).
What are the key properties of 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]benzimidazole-5-carboxamide?
2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]benzimidazole-5-carboxamide has a molecular weight of 631.87 g/mol, XLogP of 8.61, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 155524523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).