1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C15H29IN6 — CID 111956312

IUPAC1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCCCCC1)NCc1ccnn1C.I
InChIInChI=1S/C15H28N6.HI/c1-16-15(18-13-14-7-8-19-20(14)2)17-9-12-21-10-5-3-4-6-11-21;/h7-8H,3-6,9-13H2,1-2H3,(H2,16,17,18);1H
InChIKeyQPGNOTVGVYZALM-UHFFFAOYSA-N
MW420.34 g/mol
LogP1.58
Rot. Bonds5

About 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111956312) has the molecular formula C15H29IN6 and a molecular weight of 420.34 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111956312
Molecular FormulaC15H29IN6
Molecular Weight420.34 g/mol
Exact Mass420.15
IUPAC Name1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCCCCC1)NCc1ccnn1C.I
InChIInChI=1S/C15H28N6.HI/c1-16-15(18-13-14-7-8-19-20(14)2)17-9-12-21-10-5-3-4-6-11-21;/h7-8H,3-6,9-13H2,1-2H3,(H2,16,17,18);1H
InChIKeyQPGNOTVGVYZALM-UHFFFAOYSA-N
XLogP1.58
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 51.58
H-Bond Donors ≤ 52
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 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)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-[(2-methylpyrazol-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416838
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111955236
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111953582
2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954341
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-propylguanidine
CID 111226466
1-(2-cyclopropylethyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111604969
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine
CID 111129525
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111954428
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415172
2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416732
1-[(1-ethylpiperidin-3-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955032
1-(2-imidazol-1-ylethyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953407

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111956312) is 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCN1CCCCCC1)NCc1ccnn1C.I.
What is the InChIKey of 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is QPGNOTVGVYZALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6.HI/c1-16-15(18-13-14-7-8-19-20(14)2)17-9-12-21-10-5-3-4-6-11-21;/h7-8H,3-6,9-13H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 420.34 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111956312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).