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

C23H28N6 — CID 111852642

IUPAC2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1nncn1-c1ccccc1)NCC1(c2ccccc2)CCCC1
InChIInChI=1S/C23H28N6/c1-24-22(25-16-21-28-27-18-29(21)20-12-6-3-7-13-20)26-17-23(14-8-9-15-23)19-10-4-2-5-11-19/h2-7,10-13,18H,8-9,14-17H2,1H3,(H2,24,25,26)
InChIKeyDOFQWRRFBYBUMZ-UHFFFAOYSA-N
MW388.52 g/mol
LogP3.44
Rot. Bonds6

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

2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111852642) has the molecular formula C23H28N6 and a molecular weight of 388.52 g/mol. Its IUPAC name is 2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111852642
Molecular FormulaC23H28N6
Molecular Weight388.52 g/mol
Exact Mass388.24
IUPAC Name2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1nncn1-c1ccccc1)NCC1(c2ccccc2)CCCC1
InChIInChI=1S/C23H28N6/c1-24-22(25-16-21-28-27-18-29(21)20-12-6-3-7-13-20)26-17-23(14-8-9-15-23)19-10-4-2-5-11-19/h2-7,10-13,18H,8-9,14-17H2,1H3,(H2,24,25,26)
InChIKeyDOFQWRRFBYBUMZ-UHFFFAOYSA-N
XLogP3.44
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852643
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852434
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111649811
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855909
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856386
2-methyl-1-(3-methylbutan-2-yl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111002055
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111175671
2-methyl-1-(2-phenylethyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111136322
2-methyl-1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982026
2-methyl-1-(4-methylcyclohexyl)-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111256741
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111175670
1-butan-2-yl-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 110945178

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111852642) is 2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is C/N=C(\NCc1nncn1-c1ccccc1)NCC1(c2ccccc2)CCCC1.
What is the InChIKey of 2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is DOFQWRRFBYBUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6/c1-24-22(25-16-21-28-27-18-29(21)20-12-6-3-7-13-20)26-17-23(14-8-9-15-23)19-10-4-2-5-11-19/h2-7,10-13,18H,8-9,14-17H2,1H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine?
2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 388.52 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111852642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).