2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine

C24H39N7O — CID 111414465

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1nnc(C)n1C)N(C)Cc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C24H39N7O/c1-5-32-17-9-14-25-24(26-18-23-28-27-20(2)30(23)4)29(3)19-21-10-12-22(13-11-21)31-15-7-6-8-16-31/h10-13H,5-9,14-19H2,1-4H3,(H,25,26)
InChIKeyZJWNDFNUZQSWDL-UHFFFAOYSA-N
MW441.62 g/mol
LogP3.12
Rot. Bonds10

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine (PubChem CID 111414465) 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]-3-(3-ethoxypropyl)-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine
PubChem CID111414465
Molecular FormulaC24H39N7O
Molecular Weight441.62 g/mol
Exact Mass441.32
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine
SMILESCCOCCCN/C(=N\Cc1nnc(C)n1C)N(C)Cc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C24H39N7O/c1-5-32-17-9-14-25-24(26-18-23-28-27-20(2)30(23)4)29(3)19-21-10-12-22(13-11-21)31-15-7-6-8-16-31/h10-13H,5-9,14-19H2,1-4H3,(H,25,26)
InChIKeyZJWNDFNUZQSWDL-UHFFFAOYSA-N
XLogP3.12
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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

3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111414398
1-(1,3-benzodioxol-5-ylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methylguanidine;hydroiodide
CID 111367858
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111367252
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111275606
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111272872
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299483
3-butyl-1-[[4-(difluoromethoxy)phenyl]methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine
CID 111288701
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[2-(4-methylphenoxy)ethyl]guanidine
CID 111419263
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine
CID 111541680
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine
CID 111419373
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-ethylphenyl)methyl]-1-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111541814
1-(2-cycloheptyloxyethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine
CID 111576213

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine (CID 111414465) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine is CCOCCCN/C(=N\Cc1nnc(C)n1C)N(C)Cc1ccc(N2CCCCC2)cc1.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine?
The InChIKey is ZJWNDFNUZQSWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N7O/c1-5-32-17-9-14-25-24(26-18-23-28-27-20(2)30(23)4)29(3)19-21-10-12-22(13-11-21)31-15-7-6-8-16-31/h10-13H,5-9,14-19H2,1-4H3,(H,25,26).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine has a molecular weight of 441.62 g/mol, XLogP of 3.12, 10 rotatable bonds, 1 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]-3-(3-ethoxypropyl)-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine is sourced from PubChem (CID 111414465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).