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

C38H45N5O2 — CID 155515351

IUPAC2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzimidazole-5-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(C(=O)NCCCNc4c5c(nc6ccccc46)CCCC5)ccc3n2CCC(C)C)cc1
InChIInChI=1S/C38H45N5O2/c1-4-45-29-17-14-27(15-18-29)24-36-42-34-25-28(16-19-35(34)43(36)23-20-26(2)3)38(44)40-22-9-21-39-37-30-10-5-7-12-32(30)41-33-13-8-6-11-31(33)37/h5,7,10,12,14-19,25-26H,4,6,8-9,11,13,20-24H2,1-3H3,(H,39,41)(H,40,44)
InChIKeyGMPFGFALXNLDAY-UHFFFAOYSA-N
MW603.81 g/mol
LogP7.73
Rot. Bonds13

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

2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzimidazole-5-carboxamide (PubChem CID 155515351) has the molecular formula C38H45N5O2 and a molecular weight of 603.81 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzimidazole-5-carboxamide
PubChem CID155515351
Molecular FormulaC38H45N5O2
Molecular Weight603.81 g/mol
Exact Mass603.36
IUPAC Name2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzimidazole-5-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(C(=O)NCCCNc4c5c(nc6ccccc46)CCCC5)ccc3n2CCC(C)C)cc1
InChIInChI=1S/C38H45N5O2/c1-4-45-29-17-14-27(15-18-29)24-36-42-34-25-28(16-19-35(34)43(36)23-20-26(2)3)38(44)40-22-9-21-39-37-30-10-5-7-12-32(30)41-33-13-8-6-11-31(33)37/h5,7,10,12,14-19,25-26H,4,6,8-9,11,13,20-24H2,1-3H3,(H,39,41)(H,40,44)
InChIKeyGMPFGFALXNLDAY-UHFFFAOYSA-N
XLogP7.73
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.81
LogP ≤ 57.73
H-Bond Donors ≤ 52
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]-1-(3-methylbutyl)-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzimidazole-5-carboxamide (CID 155515351) is 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzimidazole-5-carboxamide is CCOc1ccc(Cc2nc3cc(C(=O)NCCCNc4c5c(nc6ccccc46)CCCC5)ccc3n2CCC(C)C)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzimidazole-5-carboxamide?
The InChIKey is GMPFGFALXNLDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N5O2/c1-4-45-29-17-14-27(15-18-29)24-36-42-34-25-28(16-19-35(34)43(36)23-20-26(2)3)38(44)40-22-9-21-39-37-30-10-5-7-12-32(30)41-33-13-8-6-11-31(33)37/h5,7,10,12,14-19,25-26H,4,6,8-9,11,13,20-24H2,1-3H3,(H,39,41)(H,40,44).
What are the key properties of 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzimidazole-5-carboxamide?
2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzimidazole-5-carboxamide has a molecular weight of 603.81 g/mol, XLogP of 7.73, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 155515351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).