1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

C18H24F2N6 — CID 111706921

IUPAC1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ncnn1C)NCC1(c2c(F)cccc2F)CCCC1
InChIInChI=1S/C18H24F2N6/c1-21-17(22-10-15-24-12-25-26(15)2)23-11-18(8-3-4-9-18)16-13(19)6-5-7-14(16)20/h5-7,12H,3-4,8-11H2,1-2H3,(H2,21,22,23)
InChIKeyLKFARRIUEQJJMR-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.27
Rot. Bonds5

About 1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine

1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (PubChem CID 111706921) has the molecular formula C18H24F2N6 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
PubChem CID111706921
Molecular FormulaC18H24F2N6
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ncnn1C)NCC1(c2c(F)cccc2F)CCCC1
InChIInChI=1S/C18H24F2N6/c1-21-17(22-10-15-24-12-25-26(15)2)23-11-18(8-3-4-9-18)16-13(19)6-5-7-14(16)20/h5-7,12H,3-4,8-11H2,1-2H3,(H2,21,22,23)
InChIKeyLKFARRIUEQJJMR-UHFFFAOYSA-N
XLogP2.27
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.27
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-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707427
1-[[1-(4-tert-butylphenyl)cyclobutyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705049
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706837
1-[2-(2-fluorophenyl)sulfanylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 84587047
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111989561
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706006
1-(cyclopropylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707681
1-(cyclooctylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705941
1-[2-(2,6-dichlorophenyl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705021
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707785
1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138367
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111953750

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine (CID 111706921) is 1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is C/N=C(\NCc1ncnn1C)NCC1(c2c(F)cccc2F)CCCC1.
What is the InChIKey of 1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
The InChIKey is LKFARRIUEQJJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N6/c1-21-17(22-10-15-24-12-25-26(15)2)23-11-18(8-3-4-9-18)16-13(19)6-5-7-14(16)20/h5-7,12H,3-4,8-11H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine?
1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine has a molecular weight of 362.43 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2,6-difluorophenyl)cyclopentyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111706921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).