N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide

C28H40N6O2 — CID 18674347

IUPACN-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide
SMILES[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)CCCC)ccc3n2CCCOCC)cc1
InChIInChI=1S/C28H40N6O2/c1-3-5-16-33(18-15-29)28(35)23-12-13-25-24(20-23)32-26(34(25)17-6-19-36-4-2)14-9-21-7-10-22(11-8-21)27(30)31/h7-8,10-13,20H,3-6,9,14-19,29H2,1-2H3,(H3,30,31)
InChIKeyNHZCTFOQPSQXDW-UHFFFAOYSA-N
MW492.67 g/mol
LogP3.73
Rot. Bonds15

About N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide

N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide (PubChem CID 18674347) has the molecular formula C28H40N6O2 and a molecular weight of 492.67 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide
PubChem CID18674347
Molecular FormulaC28H40N6O2
Molecular Weight492.67 g/mol
Exact Mass492.32
IUPAC NameN-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide
SMILES[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)CCCC)ccc3n2CCCOCC)cc1
InChIInChI=1S/C28H40N6O2/c1-3-5-16-33(18-15-29)28(35)23-12-13-25-24(20-23)32-26(34(25)17-6-19-36-4-2)14-9-21-7-10-22(11-8-21)27(30)31/h7-8,10-13,20H,3-6,9,14-19,29H2,1-2H3,(H3,30,31)
InChIKeyNHZCTFOQPSQXDW-UHFFFAOYSA-N
XLogP3.73
TPSA123.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.67
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[(2-phenylacetyl)amino]propyl]benzimidazole-5-carboxamide
CID 91451264
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]-1-decyl-N-pyridin-2-ylbenzimidazole-5-carboxamide
CID 70031915
methyl 4-[[2-aminoethyl-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carbonyl]amino]methyl]benzoate
CID 91300773
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]-N-(cyclohexylmethyl)-1-(2-phenylethyl)benzimidazole-5-carboxamide
CID 18674294
N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N-(3-phenylpropyl)-1-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 70033657
N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(cyclopropylmethyl)-N-[(2-fluorophenyl)methyl]benzimidazole-5-carboxamide
CID 18674411
N-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carbonyl]piperidin-4-yl]benzamide
CID 10231922
N-(2-aminoethyl)-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide
CID 90757550
ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-[(4-carbamimidoylphenyl)methyl]amino]acetate
CID 15516404
N-[4-(5-benzyl-4-hydroxy-2-oxo-1,3-oxazol-3-yl)piperidin-1-yl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide
CID 90727175

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide?
The IUPAC name of N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide (CID 18674347) is N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)CCCC)ccc3n2CCCOCC)cc1.
What is the InChIKey of N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide?
The InChIKey is NHZCTFOQPSQXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O2/c1-3-5-16-33(18-15-29)28(35)23-12-13-25-24(20-23)32-26(34(25)17-6-19-36-4-2)14-9-21-7-10-22(11-8-21)27(30)31/h7-8,10-13,20H,3-6,9,14-19,29H2,1-2H3,(H3,30,31).
What are the key properties of N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide?
N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide has a molecular weight of 492.67 g/mol, XLogP of 3.73, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 18674347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).