2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine

C23H34FN7O — CID 111638750

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine
SMILESCc1nnc(C/N=C(\NCCCN2CCOCC2)NCC2(c3cccc(F)c3)CC2)n1C
InChIInChI=1S/C23H34FN7O/c1-18-28-29-21(30(18)2)16-26-22(25-9-4-10-31-11-13-32-14-12-31)27-17-23(7-8-23)19-5-3-6-20(24)15-19/h3,5-6,15H,4,7-14,16-17H2,1-2H3,(H2,25,26,27)
InChIKeyXLQSSFNMHDQFKV-UHFFFAOYSA-N
MW443.57 g/mol
LogP1.75
Rot. Bonds9

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 111638750) has the molecular formula C23H34FN7O and a molecular weight of 443.57 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine
PubChem CID111638750
Molecular FormulaC23H34FN7O
Molecular Weight443.57 g/mol
Exact Mass443.28
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine
SMILESCc1nnc(C/N=C(\NCCCN2CCOCC2)NCC2(c3cccc(F)c3)CC2)n1C
InChIInChI=1S/C23H34FN7O/c1-18-28-29-21(30(18)2)16-26-22(25-9-4-10-31-11-13-32-14-12-31)27-17-23(7-8-23)19-5-3-6-20(24)15-19/h3,5-6,15H,4,7-14,16-17H2,1-2H3,(H2,25,26,27)
InChIKeyXLQSSFNMHDQFKV-UHFFFAOYSA-N
XLogP1.75
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxypropyl)-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111639331
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111878109
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-fluorophenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111681259
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(3-phenylpropyl)guanidine
CID 111199312
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418146
1-[2-(2-chlorophenyl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111883331
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylpropyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111178319
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110953264
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855591
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-morpholin-4-ylpropyl)-3-(3-morpholin-4-ylpropyl)guanidine
CID 111021331
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111639414
1-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110944358

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine (CID 111638750) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine is Cc1nnc(C/N=C(\NCCCN2CCOCC2)NCC2(c3cccc(F)c3)CC2)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine?
The InChIKey is XLQSSFNMHDQFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN7O/c1-18-28-29-21(30(18)2)16-26-22(25-9-4-10-31-11-13-32-14-12-31)27-17-23(7-8-23)19-5-3-6-20(24)15-19/h3,5-6,15H,4,7-14,16-17H2,1-2H3,(H2,25,26,27).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 443.57 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111638750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).