1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide

C20H33IN4 — CID 111325579

IUPAC1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCN1CCCCCC1)NC1CC1c1ccccc1.I
InChIInChI=1S/C20H32N4.HI/c1-21-20(22-12-9-15-24-13-7-2-3-8-14-24)23-19-16-18(19)17-10-5-4-6-11-17;/h4-6,10-11,18-19H,2-3,7-9,12-16H2,1H3,(H2,21,22,23);1H
InChIKeyIJLHASUFDATSSZ-UHFFFAOYSA-N
MW456.42 g/mol
LogP3.59
Rot. Bonds6

About 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide

1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide (PubChem CID 111325579) has the molecular formula C20H33IN4 and a molecular weight of 456.42 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide
PubChem CID111325579
Molecular FormulaC20H33IN4
Molecular Weight456.42 g/mol
Exact Mass456.17
IUPAC Name1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCN1CCCCCC1)NC1CC1c1ccccc1.I
InChIInChI=1S/C20H32N4.HI/c1-21-20(22-12-9-15-24-13-7-2-3-8-14-24)23-19-16-18(19)17-10-5-4-6-11-17;/h4-6,10-11,18-19H,2-3,7-9,12-16H2,1H3,(H2,21,22,23);1H
InChIKeyIJLHASUFDATSSZ-UHFFFAOYSA-N
XLogP3.59
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

Analyze 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenylcyclopropyl)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-methyl-2-piperidin-1-ylpropyl)-3-(2-phenylcyclopropyl)guanidine
CID 111321564
1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111798406
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 111263084
2-methyl-1-(2-methylcyclopropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111963244
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005928
2-methyl-1-(2-methylcyclopropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111963245
2-methyl-1-(2-phenylcyclopropyl)-3-prop-2-enylguanidine;hydroiodide
CID 110983175
1-[3-(azepan-1-yl)propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111325194
2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415389
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 111705932
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111325117
1,2-dimethyl-3-(2-phenylcyclopropyl)guanidine
CID 110918454

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide (CID 111325579) is 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide is C/N=C(\NCCCN1CCCCCC1)NC1CC1c1ccccc1.I.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide?
The InChIKey is IJLHASUFDATSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4.HI/c1-21-20(22-12-9-15-24-13-7-2-3-8-14-24)23-19-16-18(19)17-10-5-4-6-11-17;/h4-6,10-11,18-19H,2-3,7-9,12-16H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide?
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide has a molecular weight of 456.42 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide is sourced from PubChem (CID 111325579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).