N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide

C40H45FN6O — CID 18674231

IUPACN-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide
SMILES[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(Cc4ccc(CN)cc4)Cc4ccccc4F)ccc3n2CCC2CCCCC2)cc1
InChIInChI=1S/C40H45FN6O/c41-35-9-5-4-8-34(35)27-46(26-31-12-10-30(25-42)11-13-31)40(48)33-19-20-37-36(24-33)45-38(47(37)23-22-28-6-2-1-3-7-28)21-16-29-14-17-32(18-15-29)39(43)44/h4-5,8-15,17-20,24,28H,1-3,6-7,16,21-23,25-27,42H2,(H3,43,44)
InChIKeyYQZYTYIQFSWDAB-UHFFFAOYSA-N
MW644.84 g/mol
LogP7.52
Rot. Bonds13

About N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide (PubChem CID 18674231) has the molecular formula C40H45FN6O and a molecular weight of 644.84 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide
PubChem CID18674231
Molecular FormulaC40H45FN6O
Molecular Weight644.84 g/mol
Exact Mass644.36
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide
SMILES[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(Cc4ccc(CN)cc4)Cc4ccccc4F)ccc3n2CCC2CCCCC2)cc1
InChIInChI=1S/C40H45FN6O/c41-35-9-5-4-8-34(35)27-46(26-31-12-10-30(25-42)11-13-31)40(48)33-19-20-37-36(24-33)45-38(47(37)23-22-28-6-2-1-3-7-28)21-16-29-14-17-32(18-15-29)39(43)44/h4-5,8-15,17-20,24,28H,1-3,6-7,16,21-23,25-27,42H2,(H3,43,44)
InChIKeyYQZYTYIQFSWDAB-UHFFFAOYSA-N
XLogP7.52
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.84
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide (CID 18674231) is N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(Cc4ccc(CN)cc4)Cc4ccccc4F)ccc3n2CCC2CCCCC2)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide?
The InChIKey is YQZYTYIQFSWDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45FN6O/c41-35-9-5-4-8-34(35)27-46(26-31-12-10-30(25-42)11-13-31)40(48)33-19-20-37-36(24-33)45-38(47(37)23-22-28-6-2-1-3-7-28)21-16-29-14-17-32(18-15-29)39(43)44/h4-5,8-15,17-20,24,28H,1-3,6-7,16,21-23,25-27,42H2,(H3,43,44).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide has a molecular weight of 644.84 g/mol, XLogP of 7.52, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 18674231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).