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

C20H32IN7 — CID 111797418

IUPAC2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCN1CCC(C)CC1)NCc1cccc(-c2ncn[nH]2)c1.I
InChIInChI=1S/C20H31N7.HI/c1-16-7-11-27(12-8-16)10-4-9-22-20(21-2)23-14-17-5-3-6-18(13-17)19-24-15-25-26-19;/h3,5-6,13,15-16H,4,7-12,14H2,1-2H3,(H2,21,22,23)(H,24,25,26);1H
InChIKeyJABNUZSQDYSEBN-UHFFFAOYSA-N
MW497.43 g/mol
LogP2.88
Rot. Bonds7

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

2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111797418) has the molecular formula C20H32IN7 and a molecular weight of 497.43 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111797418
Molecular FormulaC20H32IN7
Molecular Weight497.43 g/mol
Exact Mass497.18
IUPAC Name2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCN1CCC(C)CC1)NCc1cccc(-c2ncn[nH]2)c1.I
InChIInChI=1S/C20H31N7.HI/c1-16-7-11-27(12-8-16)10-4-9-22-20(21-2)23-14-17-5-3-6-18(13-17)19-24-15-25-26-19;/h3,5-6,13,15-16H,4,7-12,14H2,1-2H3,(H2,21,22,23)(H,24,25,26);1H
InChIKeyJABNUZSQDYSEBN-UHFFFAOYSA-N
XLogP2.88
TPSA81.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.43
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(3-methylphenyl)methyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387451
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111386747
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111386567
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111387267
2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111796324
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111386644
3-[[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111387710
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111386568
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111387912
1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111797404
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
CID 111250263
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111793351

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide (CID 111797418) is 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCCN1CCC(C)CC1)NCc1cccc(-c2ncn[nH]2)c1.I.
What is the InChIKey of 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is JABNUZSQDYSEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7.HI/c1-16-7-11-27(12-8-16)10-4-9-22-20(21-2)23-14-17-5-3-6-18(13-17)19-24-15-25-26-19;/h3,5-6,13,15-16H,4,7-12,14H2,1-2H3,(H2,21,22,23)(H,24,25,26);1H.
What are the key properties of 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 497.43 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111797418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).