1-cyclohexyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]guanidine

C20H30N6O — CID 111217765

IUPAC1-cyclohexyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]guanidine
SMILESCOc1ccccc1C/N=C(\NCc1nnc(C)n1C)NC1CCCCC1
InChIInChI=1S/C20H30N6O/c1-15-24-25-19(26(15)2)14-22-20(23-17-10-5-4-6-11-17)21-13-16-9-7-8-12-18(16)27-3/h7-9,12,17H,4-6,10-11,13-14H2,1-3H3,(H2,21,22,23)
InChIKeyFHOXUIRNXJDNCG-UHFFFAOYSA-N
MW370.50 g/mol
LogP2.70
Rot. Bonds6

About 1-cyclohexyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]guanidine

1-cyclohexyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]guanidine (PubChem CID 111217765) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-cyclohexyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]guanidine
PubChem CID111217765
Molecular FormulaC20H30N6O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC Name1-cyclohexyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]guanidine
SMILESCOc1ccccc1C/N=C(\NCc1nnc(C)n1C)NC1CCCCC1
InChIInChI=1S/C20H30N6O/c1-15-24-25-19(26(15)2)14-22-20(23-17-10-5-4-6-11-17)21-13-16-9-7-8-12-18(16)27-3/h7-9,12,17H,4-6,10-11,13-14H2,1-3H3,(H2,21,22,23)
InChIKeyFHOXUIRNXJDNCG-UHFFFAOYSA-N
XLogP2.70
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.70
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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217762
1-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-(pyridin-2-ylmethyl)guanidine
CID 119116185
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2,2-diphenylethyl)guanidine
CID 111357370
1-cyclohexyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111214927
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111216784
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
CID 111564769
1-cyclopentyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111841472
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111340432
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(furan-2-ylmethyl)guanidine
CID 111491382
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3,4,5-trimethoxyphenyl)guanidine
CID 111146188
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603257
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine
CID 111564173

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-cyclohexyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]guanidine (CID 111217765) is 1-cyclohexyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-cyclohexyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-cyclohexyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]guanidine is COc1ccccc1C/N=C(\NCc1nnc(C)n1C)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]guanidine?
The InChIKey is FHOXUIRNXJDNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O/c1-15-24-25-19(26(15)2)14-22-20(23-17-10-5-4-6-11-17)21-13-16-9-7-8-12-18(16)27-3/h7-9,12,17H,4-6,10-11,13-14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-cyclohexyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]guanidine?
1-cyclohexyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]guanidine has a molecular weight of 370.50 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111217765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).