N-(2-aminoethyl)-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide

C31H36N6O2 — CID 90757550

IUPACN-(2-aminoethyl)-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide
SMILES[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)Cc4ccccc4)ccc3n2CC2CCCO2)cc1
InChIInChI=1S/C31H36N6O2/c32-16-17-36(20-23-5-2-1-3-6-23)31(38)25-13-14-28-27(19-25)35-29(37(28)21-26-7-4-18-39-26)15-10-22-8-11-24(12-9-22)30(33)34/h1-3,5-6,8-9,11-14,19,26H,4,7,10,15-18,20-21,32H2,(H3,33,34)
InChIKeyVKDOGYUCZGPLOI-UHFFFAOYSA-N
MW524.67 g/mol
LogP3.89
Rot. Bonds11

About N-(2-aminoethyl)-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide

N-(2-aminoethyl)-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 90757550) has the molecular formula C31H36N6O2 and a molecular weight of 524.67 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide
PubChem CID90757550
Molecular FormulaC31H36N6O2
Molecular Weight524.67 g/mol
Exact Mass524.29
IUPAC NameN-(2-aminoethyl)-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide
SMILES[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)Cc4ccccc4)ccc3n2CC2CCCO2)cc1
InChIInChI=1S/C31H36N6O2/c32-16-17-36(20-23-5-2-1-3-6-23)31(38)25-13-14-28-27(19-25)35-29(37(28)21-26-7-4-18-39-26)15-10-22-8-11-24(12-9-22)30(33)34/h1-3,5-6,8-9,11-14,19,26H,4,7,10,15-18,20-21,32H2,(H3,33,34)
InChIKeyVKDOGYUCZGPLOI-UHFFFAOYSA-N
XLogP3.89
TPSA123.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(aminomethyl)phenyl]methyl]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide
CID 91301831
N-(2-aminoethyl)-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carboxamide
CID 90910329
N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide
CID 18674411
N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(cyclohexylmethyl)-1-(2-phenylethyl)benzimidazole-5-carboxamide
CID 18674294
N-[[4-(aminomethyl)phenyl]methyl]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)benzimidazole-5-carboxamide
CID 18674400
N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-N-(3-phenylpropyl)benzimidazole-5-carboxamide
CID 91394508
N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(3-phenylpropyl)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 70033657
methyl 4-[[2-aminoethyl-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carbonyl]amino]methyl]benzoate
CID 91300773
N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-N-(3-phenylpropyl)benzimidazole-5-carboxamide
CID 70033500
N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[(2-phenylacetyl)amino]propyl]benzimidazole-5-carboxamide
CID 91451264
N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide
CID 18674231
N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-[(4-chlorophenyl)methyl]-1-[(6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl]benzimidazole-5-carboxamide
CID 18674340

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-(2-aminoethyl)-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide (CID 90757550) is N-(2-aminoethyl)-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)Cc4ccccc4)ccc3n2CC2CCCO2)cc1.
What is the InChIKey of N-(2-aminoethyl)-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is VKDOGYUCZGPLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O2/c32-16-17-36(20-23-5-2-1-3-6-23)31(38)25-13-14-28-27(19-25)35-29(37(28)21-26-7-4-18-39-26)15-10-22-8-11-24(12-9-22)30(33)34/h1-3,5-6,8-9,11-14,19,26H,4,7,10,15-18,20-21,32H2,(H3,33,34).
What are the key properties of N-(2-aminoethyl)-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide?
N-(2-aminoethyl)-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 524.67 g/mol, XLogP of 3.89, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 90757550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).