2-[(4-ethoxyphenyl)methyl]-N-[3-[3-[[2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carbonyl]amino]propyl-methylamino]propyl]-1-(3-methylbutyl)benzimidazole-5-carboxamide

C51H67N7O4 — CID 118706318

IUPAC2-[(4-ethoxyphenyl)methyl]-N-[3-[3-[[2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carbonyl]amino]propyl-methylamino]propyl]-1-(3-methylbutyl)benzimidazole-5-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(C(=O)NCCCN(C)CCCNC(=O)c4ccc5c(c4)nc(Cc4ccc(OCC)cc4)n5CCC(C)C)ccc3n2CCC(C)C)cc1
InChIInChI=1S/C51H67N7O4/c1-8-61-42-18-12-38(13-19-42)32-48-54-44-34-40(16-22-46(44)57(48)30-24-36(3)4)50(59)52-26-10-28-56(7)29-11-27-53-51(60)41-17-23-47-45(35-41)55-49(58(47)31-25-37(5)6)33-39-14-20-43(21-15-39)62-9-2/h12-23,34-37H,8-11,24-33H2,1-7H3,(H,52,59)(H,53,60)
InChIKeyQGOXBMXBECDKRP-UHFFFAOYSA-N
MW842.14 g/mol
LogP9.33
Rot. Bonds24

About 2-[(4-ethoxyphenyl)methyl]-N-[3-[3-[[2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carbonyl]amino]propyl-methylamino]propyl]-1-(3-methylbutyl)benzimidazole-5-carboxamide

2-[(4-ethoxyphenyl)methyl]-N-[3-[3-[[2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carbonyl]amino]propyl-methylamino]propyl]-1-(3-methylbutyl)benzimidazole-5-carboxamide (PubChem CID 118706318) has the molecular formula C51H67N7O4 and a molecular weight of 842.14 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methyl]-N-[3-[3-[[2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carbonyl]amino]propyl-methylamino]propyl]-1-(3-methylbutyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methyl]-N-[3-[3-[[2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carbonyl]amino]propyl-methylamino]propyl]-1-(3-methylbutyl)benzimidazole-5-carboxamide
PubChem CID118706318
Molecular FormulaC51H67N7O4
Molecular Weight842.14 g/mol
Exact Mass841.53
IUPAC Name2-[(4-ethoxyphenyl)methyl]-N-[3-[3-[[2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carbonyl]amino]propyl-methylamino]propyl]-1-(3-methylbutyl)benzimidazole-5-carboxamide
SMILESCCOc1ccc(Cc2nc3cc(C(=O)NCCCN(C)CCCNC(=O)c4ccc5c(c4)nc(Cc4ccc(OCC)cc4)n5CCC(C)C)ccc3n2CCC(C)C)cc1
InChIInChI=1S/C51H67N7O4/c1-8-61-42-18-12-38(13-19-42)32-48-54-44-34-40(16-22-46(44)57(48)30-24-36(3)4)50(59)52-26-10-28-56(7)29-11-27-53-51(60)41-17-23-47-45(35-41)55-49(58(47)31-25-37(5)6)33-39-14-20-43(21-15-39)62-9-2/h12-23,34-37H,8-11,24-33H2,1-7H3,(H,52,59)(H,53,60)
InChIKeyQGOXBMXBECDKRP-UHFFFAOYSA-N
XLogP9.33
TPSA115.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.14
LogP ≤ 59.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[3-[3-[[2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carbonyl]amino]propyl-methylamino]propyl]-1-(3-methylbutyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[(4-ethoxyphenyl)methyl]-N-[3-[3-[[2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carbonyl]amino]propyl-methylamino]propyl]-1-(3-methylbutyl)benzimidazole-5-carboxamide (CID 118706318) is 2-[(4-ethoxyphenyl)methyl]-N-[3-[3-[[2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carbonyl]amino]propyl-methylamino]propyl]-1-(3-methylbutyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methyl]-N-[3-[3-[[2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carbonyl]amino]propyl-methylamino]propyl]-1-(3-methylbutyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(4-ethoxyphenyl)methyl]-N-[3-[3-[[2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carbonyl]amino]propyl-methylamino]propyl]-1-(3-methylbutyl)benzimidazole-5-carboxamide is CCOc1ccc(Cc2nc3cc(C(=O)NCCCN(C)CCCNC(=O)c4ccc5c(c4)nc(Cc4ccc(OCC)cc4)n5CCC(C)C)ccc3n2CCC(C)C)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methyl]-N-[3-[3-[[2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carbonyl]amino]propyl-methylamino]propyl]-1-(3-methylbutyl)benzimidazole-5-carboxamide?
The InChIKey is QGOXBMXBECDKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H67N7O4/c1-8-61-42-18-12-38(13-19-42)32-48-54-44-34-40(16-22-46(44)57(48)30-24-36(3)4)50(59)52-26-10-28-56(7)29-11-27-53-51(60)41-17-23-47-45(35-41)55-49(58(47)31-25-37(5)6)33-39-14-20-43(21-15-39)62-9-2/h12-23,34-37H,8-11,24-33H2,1-7H3,(H,52,59)(H,53,60).
What are the key properties of 2-[(4-ethoxyphenyl)methyl]-N-[3-[3-[[2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carbonyl]amino]propyl-methylamino]propyl]-1-(3-methylbutyl)benzimidazole-5-carboxamide?
2-[(4-ethoxyphenyl)methyl]-N-[3-[3-[[2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carbonyl]amino]propyl-methylamino]propyl]-1-(3-methylbutyl)benzimidazole-5-carboxamide has a molecular weight of 842.14 g/mol, XLogP of 9.33, 24 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methyl]-N-[3-[3-[[2-[(4-ethoxyphenyl)methyl]-1-(3-methylbutyl)benzimidazole-5-carbonyl]amino]propyl-methylamino]propyl]-1-(3-methylbutyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 118706318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).