2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(1-phenylethyl)guanidine

C23H37N7 — CID 111754071

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(1-phenylethyl)guanidine
SMILESCc1nnc(C/N=C(/NCCCN2CCC(C)CC2)NC(C)c2ccccc2)n1C
InChIInChI=1S/C23H37N7/c1-18-11-15-30(16-12-18)14-8-13-24-23(25-17-22-28-27-20(3)29(22)4)26-19(2)21-9-6-5-7-10-21/h5-7,9-10,18-19H,8,11-17H2,1-4H3,(H2,24,25,26)
InChIKeyNCRBZRPHWAYDEV-UHFFFAOYSA-N
MW411.60 g/mol
LogP3.04
Rot. Bonds8

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(1-phenylethyl)guanidine

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(1-phenylethyl)guanidine (PubChem CID 111754071) has the molecular formula C23H37N7 and a molecular weight of 411.60 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(1-phenylethyl)guanidine.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(1-phenylethyl)guanidine
PubChem CID111754071
Molecular FormulaC23H37N7
Molecular Weight411.60 g/mol
Exact Mass411.31
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(1-phenylethyl)guanidine
SMILESCc1nnc(C/N=C(/NCCCN2CCC(C)CC2)NC(C)c2ccccc2)n1C
InChIInChI=1S/C23H37N7/c1-18-11-15-30(16-12-18)14-8-13-24-23(25-17-22-28-27-20(3)29(22)4)26-19(2)21-9-6-5-7-10-21/h5-7,9-10,18-19H,8,11-17H2,1-4H3,(H2,24,25,26)
InChIKeyNCRBZRPHWAYDEV-UHFFFAOYSA-N
XLogP3.04
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.60
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-methoxyethoxy)propyl]-3-(1-phenylethyl)guanidine
CID 111754089
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylsulfanylpropyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111492391
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methylbutyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111494779
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111541787
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(1-phenylethyl)-3-(2-phenylsulfanylethyl)guanidine
CID 111492506
1-(1-benzylpiperidin-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948745
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(1-phenylethyl)guanidine
CID 111492422
1-[2-(cyclohexen-1-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111541147
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387378
1-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110944358
1-[1-(2-bromophenyl)ethyl]-3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111322213
N-tert-butyl-2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(1-phenylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111754066

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(1-phenylethyl)guanidine?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(1-phenylethyl)guanidine (CID 111754071) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(1-phenylethyl)guanidine.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(1-phenylethyl)guanidine?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(1-phenylethyl)guanidine is Cc1nnc(C/N=C(/NCCCN2CCC(C)CC2)NC(C)c2ccccc2)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(1-phenylethyl)guanidine?
The InChIKey is NCRBZRPHWAYDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7/c1-18-11-15-30(16-12-18)14-8-13-24-23(25-17-22-28-27-20(3)29(22)4)26-19(2)21-9-6-5-7-10-21/h5-7,9-10,18-19H,8,11-17H2,1-4H3,(H2,24,25,26).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(1-phenylethyl)guanidine?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(1-phenylethyl)guanidine has a molecular weight of 411.60 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(1-phenylethyl)guanidine is sourced from PubChem (CID 111754071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).