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

C37H43N5O2 — CID 155526514

IUPAC2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzimidazole-5-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIInChI=1S/C37H43N5O2/c1-4-41(5-2)37(43)27-18-21-34-33(25-27)40-35(24-26-16-19-28(20-17-26)44-6-3)42(34)23-11-22-38-36-29-12-7-9-14-31(29)39-32-15-10-8-13-30(32)36/h7,9,12,14,16-21,25H,4-6,8,10-11,13,15,22-24H2,1-3H3,(H,38,39)
InChIKeyZVJIYGXYCVEXOA-UHFFFAOYSA-N
MW589.78 g/mol
LogP7.44
Rot. Bonds12

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

2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzimidazole-5-carboxamide (PubChem CID 155526514) has the molecular formula C37H43N5O2 and a molecular weight of 589.78 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzimidazole-5-carboxamide
PubChem CID155526514
Molecular FormulaC37H43N5O2
Molecular Weight589.78 g/mol
Exact Mass589.34
IUPAC Name2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzimidazole-5-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIInChI=1S/C37H43N5O2/c1-4-41(5-2)37(43)27-18-21-34-33(25-27)40-35(24-26-16-19-28(20-17-26)44-6-3)42(34)23-11-22-38-36-29-12-7-9-14-31(29)39-32-15-10-8-13-30(32)36/h7,9,12,14,16-21,25H,4-6,8,10-11,13,15,22-24H2,1-3H3,(H,38,39)
InChIKeyZVJIYGXYCVEXOA-UHFFFAOYSA-N
XLogP7.44
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.78
LogP ≤ 57.44
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-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzimidazole-5-carboxamide (CID 155526514) is 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzimidazole-5-carboxamide is CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCNc2c3c(nc4ccccc24)CCCC3)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzimidazole-5-carboxamide?
The InChIKey is ZVJIYGXYCVEXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N5O2/c1-4-41(5-2)37(43)27-18-21-34-33(25-27)40-35(24-26-16-19-28(20-17-26)44-6-3)42(34)23-11-22-38-36-29-12-7-9-14-31(29)39-32-15-10-8-13-30(32)36/h7,9,12,14,16-21,25H,4-6,8,10-11,13,15,22-24H2,1-3H3,(H,38,39).
What are the key properties of 2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzimidazole-5-carboxamide?
2-[(4-ethoxyphenyl)methyl]-N,N-diethyl-1-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzimidazole-5-carboxamide has a molecular weight of 589.78 g/mol, XLogP of 7.44, 12 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-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 155526514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).