2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine

C24H39N7O — CID 111542292

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
SMILESCOc1ccc(CCN/C(=N/Cc2nnc(C)n2C)NCC(C)(C)N2CCCCC2)cc1
InChIInChI=1S/C24H39N7O/c1-19-28-29-22(30(19)4)17-26-23(25-14-13-20-9-11-21(32-5)12-10-20)27-18-24(2,3)31-15-7-6-8-16-31/h9-12H,6-8,13-18H2,1-5H3,(H2,25,26,27)
InChIKeyJNZDGGDCGYZYQH-UHFFFAOYSA-N
MW441.62 g/mol
LogP2.67
Rot. Bonds9

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine (PubChem CID 111542292) has the molecular formula C24H39N7O and a molecular weight of 441.62 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
PubChem CID111542292
Molecular FormulaC24H39N7O
Molecular Weight441.62 g/mol
Exact Mass441.32
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
SMILESCOc1ccc(CCN/C(=N/Cc2nnc(C)n2C)NCC(C)(C)N2CCCCC2)cc1
InChIInChI=1S/C24H39N7O/c1-19-28-29-22(30(19)4)17-26-23(25-14-13-20-9-11-21(32-5)12-10-20)27-18-24(2,3)31-15-7-6-8-16-31/h9-12H,6-8,13-18H2,1-5H3,(H2,25,26,27)
InChIKeyJNZDGGDCGYZYQH-UHFFFAOYSA-N
XLogP2.67
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 52.67
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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-phenylethyl)guanidine
CID 111538335
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-hexyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111539147
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111541592
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111541591
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methyl-2-piperidin-1-ylpropyl)-3-(3-methylsulfanylpropyl)guanidine
CID 111841750
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(1-phenylethyl)guanidine
CID 111492422
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(4-hydroxycyclohexyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111540683
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxyethyl)-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111542146
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine
CID 111541680
1-[2-(cyclohexen-1-yl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111769613
2-[(3-chlorophenyl)methyl]-1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111540105
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(3-methoxypropyl)guanidine
CID 111770392

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine (CID 111542292) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine is COc1ccc(CCN/C(=N/Cc2nnc(C)n2C)NCC(C)(C)N2CCCCC2)cc1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine?
The InChIKey is JNZDGGDCGYZYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N7O/c1-19-28-29-22(30(19)4)17-26-23(25-14-13-20-9-11-21(32-5)12-10-20)27-18-24(2,3)31-15-7-6-8-16-31/h9-12H,6-8,13-18H2,1-5H3,(H2,25,26,27).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine has a molecular weight of 441.62 g/mol, XLogP of 2.67, 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-[2-(4-methoxyphenyl)ethyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine is sourced from PubChem (CID 111542292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).