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

C21H38N6 — CID 111608848

IUPAC1-cyclohexyl-3-(4-cyclopentylbutyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCc1nnc(C/N=C(\NCCCCC2CCCC2)NC2CCCCC2)n1C
InChIInChI=1S/C21H38N6/c1-17-25-26-20(27(17)2)16-23-21(24-19-13-4-3-5-14-19)22-15-9-8-12-18-10-6-7-11-18/h18-19H,3-16H2,1-2H3,(H2,22,23,24)
InChIKeyYEPFPBXJIVMDOU-UHFFFAOYSA-N
MW374.58 g/mol
LogP3.85
Rot. Bonds8

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

1-cyclohexyl-3-(4-cyclopentylbutyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111608848) has the molecular formula C21H38N6 and a molecular weight of 374.58 g/mol. Its IUPAC name is 1-cyclohexyl-3-(4-cyclopentylbutyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-cyclohexyl-3-(4-cyclopentylbutyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111608848
Molecular FormulaC21H38N6
Molecular Weight374.58 g/mol
Exact Mass374.32
IUPAC Name1-cyclohexyl-3-(4-cyclopentylbutyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESCc1nnc(C/N=C(\NCCCCC2CCCC2)NC2CCCCC2)n1C
InChIInChI=1S/C21H38N6/c1-17-25-26-20(27(17)2)16-23-21(24-19-13-4-3-5-14-19)22-15-9-8-12-18-10-6-7-11-18/h18-19H,3-16H2,1-2H3,(H2,22,23,24)
InChIKeyYEPFPBXJIVMDOU-UHFFFAOYSA-N
XLogP3.85
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.58
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine
CID 110990909
1-(3-cyclopentylpropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethylguanidine
CID 111946943
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 111491774
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199915
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethoxyethyl)guanidine
CID 111885205
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenylpropyl)guanidine
CID 111841410
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110990910
1-cyclopropyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylsulfanylpropyl)guanidine
CID 111495548
1-cyclopentyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111495747
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-indol-1-ylpropyl)guanidine
CID 111342123
2-benzyl-1-(4-cyclopentylbutyl)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111609014
1-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295864

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(4-cyclopentylbutyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-cyclohexyl-3-(4-cyclopentylbutyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111608848) is 1-cyclohexyl-3-(4-cyclopentylbutyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-cyclohexyl-3-(4-cyclopentylbutyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-cyclohexyl-3-(4-cyclopentylbutyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine is Cc1nnc(C/N=C(\NCCCCC2CCCC2)NC2CCCCC2)n1C.
What is the InChIKey of 1-cyclohexyl-3-(4-cyclopentylbutyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is YEPFPBXJIVMDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6/c1-17-25-26-20(27(17)2)16-23-21(24-19-13-4-3-5-14-19)22-15-9-8-12-18-10-6-7-11-18/h18-19H,3-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-cyclohexyl-3-(4-cyclopentylbutyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-cyclohexyl-3-(4-cyclopentylbutyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 374.58 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(4-cyclopentylbutyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111608848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).