2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide

C20H32IN7 — CID 111795794

IUPAC2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(-c2ncn[nH]2)c1)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C20H31N7.HI/c1-20(2,27-10-5-4-6-11-27)14-23-19(21-3)22-13-16-8-7-9-17(12-16)18-24-15-25-26-18;/h7-9,12,15H,4-6,10-11,13-14H2,1-3H3,(H2,21,22,23)(H,24,25,26);1H
InChIKeyWQWNMBOPYPOZEX-UHFFFAOYSA-N
MW497.43 g/mol
LogP3.02
Rot. Bonds6

About 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111795794) has the molecular formula C20H32IN7 and a molecular weight of 497.43 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111795794
Molecular FormulaC20H32IN7
Molecular Weight497.43 g/mol
Exact Mass497.18
IUPAC Name2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(-c2ncn[nH]2)c1)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C20H31N7.HI/c1-20(2,27-10-5-4-6-11-27)14-23-19(21-3)22-13-16-8-7-9-17(12-16)18-24-15-25-26-18;/h7-9,12,15H,4-6,10-11,13-14H2,1-3H3,(H2,21,22,23)(H,24,25,26);1H
InChIKeyWQWNMBOPYPOZEX-UHFFFAOYSA-N
XLogP3.02
TPSA81.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[(1-piperidin-1-ylcyclohexyl)methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111795370
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320211
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111795786
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111319966
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111320135
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111320490
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111320938
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111321349
1-[(2-ethoxy-4-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320189
2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111796324
1-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111795437
2-methyl-1-(pyridin-2-ylmethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111790370

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide (CID 111795794) is 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(-c2ncn[nH]2)c1)NCC(C)(C)N1CCCCC1.I.
What is the InChIKey of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is WQWNMBOPYPOZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7.HI/c1-20(2,27-10-5-4-6-11-27)14-23-19(21-3)22-13-16-8-7-9-17(12-16)18-24-15-25-26-18;/h7-9,12,15H,4-6,10-11,13-14H2,1-3H3,(H2,21,22,23)(H,24,25,26);1H.
What are the key properties of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 497.43 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111795794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).