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

C20H31N7O2 — CID 111768873

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine
SMILESCOc1ccc(C/N=C(\NCCN2CCOCC2)NCc2nnc(C)n2C)cc1
InChIInChI=1S/C20H31N7O2/c1-16-24-25-19(26(16)2)15-23-20(21-8-9-27-10-12-29-13-11-27)22-14-17-4-6-18(28-3)7-5-17/h4-7H,8-15H2,1-3H3,(H2,21,22,23)
InChIKeyULIXFGSZHYPONH-UHFFFAOYSA-N
MW401.52 g/mol
LogP0.70
Rot. Bonds8

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

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine (PubChem CID 111768873) has the molecular formula C20H31N7O2 and a molecular weight of 401.52 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine
PubChem CID111768873
Molecular FormulaC20H31N7O2
Molecular Weight401.52 g/mol
Exact Mass401.25
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine
SMILESCOc1ccc(C/N=C(\NCCN2CCOCC2)NCc2nnc(C)n2C)cc1
InChIInChI=1S/C20H31N7O2/c1-16-24-25-19(26(16)2)15-23-20(21-8-9-27-10-12-29-13-11-27)22-14-17-4-6-18(28-3)7-5-17/h4-7H,8-15H2,1-3H3,(H2,21,22,23)
InChIKeyULIXFGSZHYPONH-UHFFFAOYSA-N
XLogP0.70
TPSA88.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-fluorophenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111753599
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111201664
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]-3-(2-methoxyethyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111491771
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(3-methylbutyl)guanidine
CID 111494892
1-[2-(cyclohexen-1-yl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111769613
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111216784
2-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 111768975
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(3-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111878109
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111182721
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-methoxyphenyl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111777038
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(furan-2-ylmethyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111491375

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine (CID 111768873) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)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-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine is COc1ccc(C/N=C(\NCCN2CCOCC2)NCc2nnc(C)n2C)cc1.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine?
The InChIKey is ULIXFGSZHYPONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O2/c1-16-24-25-19(26(16)2)15-23-20(21-8-9-27-10-12-29-13-11-27)22-14-17-4-6-18(28-3)7-5-17/h4-7H,8-15H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine has a molecular weight of 401.52 g/mol, XLogP of 0.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-methoxyphenyl)methyl]-3-(2-morpholin-4-ylethyl)guanidine is sourced from PubChem (CID 111768873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).