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

C19H28FN7O — CID 111753599

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine
SMILESCc1nnc(CN/C(=N/Cc2ccc(F)cc2)NCCN2CCOCC2)n1C
InChIInChI=1S/C19H28FN7O/c1-15-24-25-18(26(15)2)14-23-19(21-7-8-27-9-11-28-12-10-27)22-13-16-3-5-17(20)6-4-16/h3-6H,7-14H2,1-2H3,(H2,21,22,23)
InChIKeyFFCFDVHHYSPVPJ-UHFFFAOYSA-N
MW389.48 g/mol
LogP0.83
Rot. Bonds7

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

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine (PubChem CID 111753599) has the molecular formula C19H28FN7O and a molecular weight of 389.48 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine
PubChem CID111753599
Molecular FormulaC19H28FN7O
Molecular Weight389.48 g/mol
Exact Mass389.23
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine
SMILESCc1nnc(CN/C(=N/Cc2ccc(F)cc2)NCCN2CCOCC2)n1C
InChIInChI=1S/C19H28FN7O/c1-15-24-25-18(26(15)2)14-23-19(21-7-8-27-9-11-28-12-10-27)22-13-16-3-5-17(20)6-4-16/h3-6H,7-14H2,1-2H3,(H2,21,22,23)
InChIKeyFFCFDVHHYSPVPJ-UHFFFAOYSA-N
XLogP0.83
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111768873
2-benzyl-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110953264
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111878109
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111201664
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-3-prop-2-enylguanidine
CID 111233363
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111491375
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111753860
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111216784
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972285
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111777892
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972284
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 111232483

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine (CID 111753599) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine is Cc1nnc(CN/C(=N/Cc2ccc(F)cc2)NCCN2CCOCC2)n1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine?
The InChIKey is FFCFDVHHYSPVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN7O/c1-15-24-25-18(26(15)2)14-23-19(21-7-8-27-9-11-28-12-10-27)22-13-16-3-5-17(20)6-4-16/h3-6H,7-14H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine has a molecular weight of 389.48 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine is sourced from PubChem (CID 111753599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).