1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

C23H27N7 — CID 111863992

IUPAC1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1nc2ccccc2n1C)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C23H27N7/c1-3-24-23(26-17-22-28-20-7-4-5-8-21(20)29(22)2)25-15-13-18-9-11-19(12-10-18)30-16-6-14-27-30/h4-12,14,16H,3,13,15,17H2,1-2H3,(H2,24,25,26)
InChIKeyQSSWHQOBQDYGDJ-UHFFFAOYSA-N
MW401.52 g/mol
LogP3.06
Rot. Bonds7

About 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (PubChem CID 111863992) has the molecular formula C23H27N7 and a molecular weight of 401.52 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
PubChem CID111863992
Molecular FormulaC23H27N7
Molecular Weight401.52 g/mol
Exact Mass401.23
IUPAC Name1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESCCN/C(=N\Cc1nc2ccccc2n1C)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C23H27N7/c1-3-24-23(26-17-22-28-20-7-4-5-8-21(20)29(22)2)25-15-13-18-9-11-19(12-10-18)30-16-6-14-27-30/h4-12,14,16H,3,13,15,17H2,1-2H3,(H2,24,25,26)
InChIKeyQSSWHQOBQDYGDJ-UHFFFAOYSA-N
XLogP3.06
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 53.06
H-Bond Donors ≤ 52
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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Related Compounds

1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine
CID 111199378
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111230098
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863868
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864623
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111864156
1-ethyl-2-(2-hydroxyethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111998868
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111208995
2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111863846
1-ethyl-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863804
2-butyl-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111151385
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111864492
1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine
CID 111792177

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (CID 111863992) is 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is CCN/C(=N\Cc1nc2ccccc2n1C)NCCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The InChIKey is QSSWHQOBQDYGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7/c1-3-24-23(26-17-22-28-20-7-4-5-8-21(20)29(22)2)25-15-13-18-9-11-19(12-10-18)30-16-6-14-27-30/h4-12,14,16H,3,13,15,17H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine has a molecular weight of 401.52 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is sourced from PubChem (CID 111863992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).