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

C20H30N6 — CID 111608842

IUPAC1-(4-cyclopentylbutyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCCC1CCCC1)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C20H30N6/c1-21-20(23-13-5-4-8-17-6-2-3-7-17)24-14-18-9-11-19(12-10-18)26-16-22-15-25-26/h9-12,15-17H,2-8,13-14H2,1H3,(H2,21,23,24)
InChIKeyNKGKFPMUJPSTKB-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.29
Rot. Bonds8

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

1-(4-cyclopentylbutyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (PubChem CID 111608842) has the molecular formula C20H30N6 and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-(4-cyclopentylbutyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(4-cyclopentylbutyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
PubChem CID111608842
Molecular FormulaC20H30N6
Molecular Weight354.50 g/mol
Exact Mass354.25
IUPAC Name1-(4-cyclopentylbutyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCCC1CCCC1)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C20H30N6/c1-21-20(23-13-5-4-8-17-6-2-3-7-17)24-14-18-9-11-19(12-10-18)26-16-22-15-25-26/h9-12,15-17H,2-8,13-14H2,1H3,(H2,21,23,24)
InChIKeyNKGKFPMUJPSTKB-UHFFFAOYSA-N
XLogP3.29
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.29
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'}

Analyze 1-(4-cyclopentylbutyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111150048
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111387366
1-(3-butoxypropyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111239986
2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111643315
2-methyl-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472284
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111401547
1-(4-cyclopentylbutyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111608754
2-methyl-1-(oxolan-2-ylmethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111137283
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111209098
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111196866
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111413298
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111358154

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentylbutyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-(4-cyclopentylbutyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (CID 111608842) is 1-(4-cyclopentylbutyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(4-cyclopentylbutyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(4-cyclopentylbutyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is C/N=C(\NCCCCC1CCCC1)NCc1ccc(-n2cncn2)cc1.
What is the InChIKey of 1-(4-cyclopentylbutyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The InChIKey is NKGKFPMUJPSTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6/c1-21-20(23-13-5-4-8-17-6-2-3-7-17)24-14-18-9-11-19(12-10-18)26-16-22-15-25-26/h9-12,15-17H,2-8,13-14H2,1H3,(H2,21,23,24).
What are the key properties of 1-(4-cyclopentylbutyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
1-(4-cyclopentylbutyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine has a molecular weight of 354.50 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopentylbutyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111608842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).