1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine

C20H29N5 — CID 111208995

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nc2ccccc2n1C)NCCC1=CCCCC1
InChIInChI=1S/C20H29N5/c1-3-21-20(22-14-13-16-9-5-4-6-10-16)23-15-19-24-17-11-7-8-12-18(17)25(19)2/h7-9,11-12H,3-6,10,13-15H2,1-2H3,(H2,21,22,23)
InChIKeyBNRFOGPDJGAUAL-UHFFFAOYSA-N
MW339.49 g/mol
LogP3.52
Rot. Bonds6

About 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine

1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine (PubChem CID 111208995) has the molecular formula C20H29N5 and a molecular weight of 339.49 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
PubChem CID111208995
Molecular FormulaC20H29N5
Molecular Weight339.49 g/mol
Exact Mass339.24
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nc2ccccc2n1C)NCCC1=CCCCC1
InChIInChI=1S/C20H29N5/c1-3-21-20(22-14-13-16-9-5-4-6-10-16)23-15-19-24-17-11-7-8-12-18(17)25(19)2/h7-9,11-12H,3-6,10,13-15H2,1-2H3,(H2,21,22,23)
InChIKeyBNRFOGPDJGAUAL-UHFFFAOYSA-N
XLogP3.52
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863992
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929027
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372993
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146288
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111418001
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629253
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326324
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 111209372
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111857106
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]guanidine
CID 111782408
1-[[[N-ethyl-N'-[(1-methylbenzimidazol-2-yl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111572268

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine (CID 111208995) is 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine is CCN/C(=N\Cc1nc2ccccc2n1C)NCCC1=CCCCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The InChIKey is BNRFOGPDJGAUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5/c1-3-21-20(22-14-13-16-9-5-4-6-10-16)23-15-19-24-17-11-7-8-12-18(17)25(19)2/h7-9,11-12H,3-6,10,13-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine has a molecular weight of 339.49 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111208995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).