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

C21H32N6O — CID 111706337

IUPAC1-ethyl-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncnn1C)NCC1(c2ccc(OC)cc2)CCCCC1
InChIInChI=1S/C21H32N6O/c1-4-22-20(23-14-19-25-16-26-27(19)2)24-15-21(12-6-5-7-13-21)17-8-10-18(28-3)11-9-17/h8-11,16H,4-7,12-15H2,1-3H3,(H2,22,23,24)
InChIKeySDCLUTYNMCUGMN-UHFFFAOYSA-N
MW384.53 g/mol
LogP2.78
Rot. Bonds7

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

1-ethyl-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111706337) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111706337
Molecular FormulaC21H32N6O
Molecular Weight384.53 g/mol
Exact Mass384.26
IUPAC Name1-ethyl-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncnn1C)NCC1(c2ccc(OC)cc2)CCCCC1
InChIInChI=1S/C21H32N6O/c1-4-22-20(23-14-19-25-16-26-27(19)2)24-15-21(12-6-5-7-13-21)17-8-10-18(28-3)11-9-17/h8-11,16H,4-7,12-15H2,1-3H3,(H2,22,23,24)
InChIKeySDCLUTYNMCUGMN-UHFFFAOYSA-N
XLogP2.78
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 52.78
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-(4-chlorophenyl)cyclobutyl]methyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707897
1-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707427
1-ethyl-3-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705394
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]guanidine
CID 111656100
1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111989554
1-ethyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706667
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111580833
1-ethyl-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897543
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111534010
1-ethyl-3-[(1-hydroxycyclohexyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111181906
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111581035
1-[[1-(4-tert-butylphenyl)cyclobutyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705049

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111706337) is 1-ethyl-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is CCN/C(=N\Cc1ncnn1C)NCC1(c2ccc(OC)cc2)CCCCC1.
What is the InChIKey of 1-ethyl-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is SDCLUTYNMCUGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O/c1-4-22-20(23-14-19-25-16-26-27(19)2)24-15-21(12-6-5-7-13-21)17-8-10-18(28-3)11-9-17/h8-11,16H,4-7,12-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-ethyl-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 384.53 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111706337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).