2-[2-(4-cyanophenyl)ethyl]-1-(3-ethoxypropyl)-N-[4-(2-phenylethyl)piperazin-1-yl]benzimidazole-5-carboxamide

C34H40N6O2 — CID 22569883

IUPAC2-[2-(4-cyanophenyl)ethyl]-1-(3-ethoxypropyl)-N-[4-(2-phenylethyl)piperazin-1-yl]benzimidazole-5-carboxamide
SMILESCCOCCCn1c(CCc2ccc(C#N)cc2)nc2cc(C(=O)NN3CCN(CCc4ccccc4)CC3)ccc21
InChIInChI=1S/C34H40N6O2/c1-2-42-24-6-18-40-32-15-14-30(25-31(32)36-33(40)16-13-28-9-11-29(26-35)12-10-28)34(41)37-39-22-20-38(21-23-39)19-17-27-7-4-3-5-8-27/h3-5,7-12,14-15,25H,2,6,13,16-24H2,1H3,(H,37,41)
InChIKeyQEXYGDXPLYYISJ-UHFFFAOYSA-N
MW564.73 g/mol
LogP4.62
Rot. Bonds13

About 2-[2-(4-cyanophenyl)ethyl]-1-(3-ethoxypropyl)-N-[4-(2-phenylethyl)piperazin-1-yl]benzimidazole-5-carboxamide

2-[2-(4-cyanophenyl)ethyl]-1-(3-ethoxypropyl)-N-[4-(2-phenylethyl)piperazin-1-yl]benzimidazole-5-carboxamide (PubChem CID 22569883) has the molecular formula C34H40N6O2 and a molecular weight of 564.73 g/mol. Its IUPAC name is 2-[2-(4-cyanophenyl)ethyl]-1-(3-ethoxypropyl)-N-[4-(2-phenylethyl)piperazin-1-yl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-(4-cyanophenyl)ethyl]-1-(3-ethoxypropyl)-N-[4-(2-phenylethyl)piperazin-1-yl]benzimidazole-5-carboxamide
PubChem CID22569883
Molecular FormulaC34H40N6O2
Molecular Weight564.73 g/mol
Exact Mass564.32
IUPAC Name2-[2-(4-cyanophenyl)ethyl]-1-(3-ethoxypropyl)-N-[4-(2-phenylethyl)piperazin-1-yl]benzimidazole-5-carboxamide
SMILESCCOCCCn1c(CCc2ccc(C#N)cc2)nc2cc(C(=O)NN3CCN(CCc4ccccc4)CC3)ccc21
InChIInChI=1S/C34H40N6O2/c1-2-42-24-6-18-40-32-15-14-30(25-31(32)36-33(40)16-13-28-9-11-29(26-35)12-10-28)34(41)37-39-22-20-38(21-23-39)19-17-27-7-4-3-5-8-27/h3-5,7-12,14-15,25H,2,6,13,16-24H2,1H3,(H,37,41)
InChIKeyQEXYGDXPLYYISJ-UHFFFAOYSA-N
XLogP4.62
TPSA86.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.73
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(5-benzyl-2,4-dioxo-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide;dihydrochloride
CID 22569911
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
N-[1-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carbonyl]piperidin-4-yl]benzamide
CID 10231922
N-hydroxy-1-(3-hydroxypropyl)-2-(2-phenylethyl)benzimidazole-5-carboxamide
CID 11382208
4-[2-[5-[4-(5-benzyl-2,4-dioxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]-1-(3-ethoxypropyl)benzimidazol-2-yl]ethyl]benzenecarboximidamide
CID 10146220
1-(2-ethoxyethyl)-2-(phenoxymethyl)benzimidazole-5-carboxylic acid
CID 46309221
2-cyclopropyl-1-(3-ethoxypropyl)benzimidazole-5-carboxylic acid
CID 43140489
benzyl 2-[[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 18674233
2-ethyl-1-(3-propoxypropyl)benzimidazole-5-carboxylic acid
CID 82940831
1-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322914
N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide
CID 18674347
methyl 3-[[1-(4-phenylbutyl)-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoate
CID 67845765

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-cyanophenyl)ethyl]-1-(3-ethoxypropyl)-N-[4-(2-phenylethyl)piperazin-1-yl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[2-(4-cyanophenyl)ethyl]-1-(3-ethoxypropyl)-N-[4-(2-phenylethyl)piperazin-1-yl]benzimidazole-5-carboxamide (CID 22569883) is 2-[2-(4-cyanophenyl)ethyl]-1-(3-ethoxypropyl)-N-[4-(2-phenylethyl)piperazin-1-yl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[2-(4-cyanophenyl)ethyl]-1-(3-ethoxypropyl)-N-[4-(2-phenylethyl)piperazin-1-yl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[2-(4-cyanophenyl)ethyl]-1-(3-ethoxypropyl)-N-[4-(2-phenylethyl)piperazin-1-yl]benzimidazole-5-carboxamide is CCOCCCn1c(CCc2ccc(C#N)cc2)nc2cc(C(=O)NN3CCN(CCc4ccccc4)CC3)ccc21.
What is the InChIKey of 2-[2-(4-cyanophenyl)ethyl]-1-(3-ethoxypropyl)-N-[4-(2-phenylethyl)piperazin-1-yl]benzimidazole-5-carboxamide?
The InChIKey is QEXYGDXPLYYISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O2/c1-2-42-24-6-18-40-32-15-14-30(25-31(32)36-33(40)16-13-28-9-11-29(26-35)12-10-28)34(41)37-39-22-20-38(21-23-39)19-17-27-7-4-3-5-8-27/h3-5,7-12,14-15,25H,2,6,13,16-24H2,1H3,(H,37,41).
What are the key properties of 2-[2-(4-cyanophenyl)ethyl]-1-(3-ethoxypropyl)-N-[4-(2-phenylethyl)piperazin-1-yl]benzimidazole-5-carboxamide?
2-[2-(4-cyanophenyl)ethyl]-1-(3-ethoxypropyl)-N-[4-(2-phenylethyl)piperazin-1-yl]benzimidazole-5-carboxamide has a molecular weight of 564.73 g/mol, XLogP of 4.62, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-cyanophenyl)ethyl]-1-(3-ethoxypropyl)-N-[4-(2-phenylethyl)piperazin-1-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 22569883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).