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

C20H29N5 — CID 111209372

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
SMILESC/N=C(\NCCC1=CCCCC1)NCCn1c(C)nc2ccccc21
InChIInChI=1S/C20H29N5/c1-16-24-18-10-6-7-11-19(18)25(16)15-14-23-20(21-2)22-13-12-17-8-4-3-5-9-17/h6-8,10-11H,3-5,9,12-15H2,1-2H3,(H2,21,22,23)
InChIKeyNQECAGRZFNOBSB-UHFFFAOYSA-N
MW339.49 g/mol
LogP3.40
Rot. Bonds6

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

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine (PubChem CID 111209372) has the molecular formula C20H29N5 and a molecular weight of 339.49 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
PubChem CID111209372
Molecular FormulaC20H29N5
Molecular Weight339.49 g/mol
Exact Mass339.24
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
SMILESC/N=C(\NCCC1=CCCCC1)NCCn1c(C)nc2ccccc21
InChIInChI=1S/C20H29N5/c1-16-24-18-10-6-7-11-19(18)25(16)15-14-23-20(21-2)22-13-12-17-8-4-3-5-9-17/h6-8,10-11H,3-5,9,12-15H2,1-2H3,(H2,21,22,23)
InChIKeyNQECAGRZFNOBSB-UHFFFAOYSA-N
XLogP3.40
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 ≤ 53.40
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

2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245028
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 111562506
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178831
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
CID 111562505
1-(3-methoxypropyl)-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 110975119
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(4-methylpentyl)guanidine
CID 111942807
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
CID 111214768
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111137509
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411538
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111208995
1-butan-2-yl-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 110944738
2-methyl-1-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(4-methylcyclohexyl)guanidine
CID 111256767

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine (CID 111209372) is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine is C/N=C(\NCCC1=CCCCC1)NCCn1c(C)nc2ccccc21.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine?
The InChIKey is NQECAGRZFNOBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5/c1-16-24-18-10-6-7-11-19(18)25(16)15-14-23-20(21-2)22-13-12-17-8-4-3-5-9-17/h6-8,10-11H,3-5,9,12-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine?
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine has a molecular weight of 339.49 g/mol, XLogP of 3.40, 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]-2-methyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine is sourced from PubChem (CID 111209372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).