1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylcyclohexyl)-2-(pyridin-2-ylmethyl)guanidine

C20H31N7 — CID 111494204

IUPAC1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylcyclohexyl)-2-(pyridin-2-ylmethyl)guanidine
SMILESCCc1nncn1CCN/C(=N\Cc1ccccn1)NC1CCCCC1C
InChIInChI=1S/C20H31N7/c1-3-19-26-24-15-27(19)13-12-22-20(23-14-17-9-6-7-11-21-17)25-18-10-5-4-8-16(18)2/h6-7,9,11,15-16,18H,3-5,8,10,12-14H2,1-2H3,(H2,22,23,25)
InChIKeyCPLAMEGTVJSORY-UHFFFAOYSA-N
MW369.52 g/mol
LogP2.55
Rot. Bonds7

About 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylcyclohexyl)-2-(pyridin-2-ylmethyl)guanidine

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylcyclohexyl)-2-(pyridin-2-ylmethyl)guanidine (PubChem CID 111494204) has the molecular formula C20H31N7 and a molecular weight of 369.52 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylcyclohexyl)-2-(pyridin-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylcyclohexyl)-2-(pyridin-2-ylmethyl)guanidine
PubChem CID111494204
Molecular FormulaC20H31N7
Molecular Weight369.52 g/mol
Exact Mass369.26
IUPAC Name1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylcyclohexyl)-2-(pyridin-2-ylmethyl)guanidine
SMILESCCc1nncn1CCN/C(=N\Cc1ccccn1)NC1CCCCC1C
InChIInChI=1S/C20H31N7/c1-3-19-26-24-15-27(19)13-12-22-20(23-14-17-9-6-7-11-21-17)25-18-10-5-4-8-16(18)2/h6-7,9,11,15-16,18H,3-5,8,10,12-14H2,1-2H3,(H2,22,23,25)
InChIKeyCPLAMEGTVJSORY-UHFFFAOYSA-N
XLogP2.55
TPSA80.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.52
LogP ≤ 52.55
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-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494143
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(oxan-2-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111698723
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494235
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111511984
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111701452
1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111493162
1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111493245
1-cyclohexyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111493250
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methyl-3-[(2-methylcyclohexyl)methyl]guanidine
CID 111698727
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[1-(oxolan-2-yl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111512014
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(4-methylcyclohexyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111513582
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-prop-2-enyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 136924568

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylcyclohexyl)-2-(pyridin-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylcyclohexyl)-2-(pyridin-2-ylmethyl)guanidine (CID 111494204) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylcyclohexyl)-2-(pyridin-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylcyclohexyl)-2-(pyridin-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylcyclohexyl)-2-(pyridin-2-ylmethyl)guanidine is CCc1nncn1CCN/C(=N\Cc1ccccn1)NC1CCCCC1C.
What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylcyclohexyl)-2-(pyridin-2-ylmethyl)guanidine?
The InChIKey is CPLAMEGTVJSORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7/c1-3-19-26-24-15-27(19)13-12-22-20(23-14-17-9-6-7-11-21-17)25-18-10-5-4-8-16(18)2/h6-7,9,11,15-16,18H,3-5,8,10,12-14H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylcyclohexyl)-2-(pyridin-2-ylmethyl)guanidine?
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylcyclohexyl)-2-(pyridin-2-ylmethyl)guanidine has a molecular weight of 369.52 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylcyclohexyl)-2-(pyridin-2-ylmethyl)guanidine is sourced from PubChem (CID 111494204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).