1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C19H28N6O — CID 111705045

IUPAC1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(OC2CCCCC2)cc1)NCc1ncnn1C
InChIInChI=1S/C19H28N6O/c1-20-19(22-13-18-23-14-24-25(18)2)21-12-15-8-10-17(11-9-15)26-16-6-4-3-5-7-16/h8-11,14,16H,3-7,12-13H2,1-2H3,(H2,20,21,22)
InChIKeyPFWWQLFXLYCCPI-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.39
Rot. Bonds6

About 1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111705045) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111705045
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(OC2CCCCC2)cc1)NCc1ncnn1C
InChIInChI=1S/C19H28N6O/c1-20-19(22-13-18-23-14-24-25(18)2)21-12-15-8-10-17(11-9-15)26-16-6-4-3-5-7-16/h8-11,14,16H,3-7,12-13H2,1-2H3,(H2,20,21,22)
InChIKeyPFWWQLFXLYCCPI-UHFFFAOYSA-N
XLogP2.39
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.39
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-[(2-cyclopentyloxyphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708245
1-(cyclooctylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705941
1-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705594
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111707452
1-(cyclopropylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707681
1-(2-cyclohexylethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111704983
1-[(3-cyclohexyloxyphenyl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 71990119
2-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706834
1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584498
1-[(4-cyanophenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707431
1-[(4-cyclohexyloxyphenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975325
2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706254

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111705045) is 1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is C/N=C(/NCc1ccc(OC2CCCCC2)cc1)NCc1ncnn1C.
What is the InChIKey of 1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is PFWWQLFXLYCCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O/c1-20-19(22-13-18-23-14-24-25(18)2)21-12-15-8-10-17(11-9-15)26-16-6-4-3-5-7-16/h8-11,14,16H,3-7,12-13H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 356.47 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111705045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).