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

C19H33IN4O — CID 111005928

IUPAC1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCCCCC1)NCCOc1ccccc1.I
InChIInChI=1S/C19H32N4O.HI/c1-20-19(22-13-17-24-18-10-5-4-6-11-18)21-12-9-16-23-14-7-2-3-8-15-23;/h4-6,10-11H,2-3,7-9,12-17H2,1H3,(H2,20,21,22);1H
InChIKeyGXEKMOCQXAUMOO-UHFFFAOYSA-N
MW460.40 g/mol
LogP3.11
Rot. Bonds8

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

1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111005928) has the molecular formula C19H33IN4O and a molecular weight of 460.40 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111005928
Molecular FormulaC19H33IN4O
Molecular Weight460.40 g/mol
Exact Mass460.17
IUPAC Name1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCN1CCCCCC1)NCCOc1ccccc1.I
InChIInChI=1S/C19H32N4O.HI/c1-20-19(22-13-17-24-18-10-5-4-6-11-18)21-12-9-16-23-14-7-2-3-8-15-23;/h4-6,10-11H,2-3,7-9,12-17H2,1H3,(H2,20,21,22);1H
InChIKeyGXEKMOCQXAUMOO-UHFFFAOYSA-N
XLogP3.11
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-phenoxyethyl)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-phenoxyethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111005043
1-[4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111005066
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenoxyethyl)guanidine
CID 111005041
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111415483
1-[4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111005067
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111277341
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111403820
2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004886
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111410303
2-methyl-1-(3-phenoxypropyl)-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111417828
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111403676
2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415389

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide (CID 111005928) is 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide is C/N=C(/NCCCN1CCCCCC1)NCCOc1ccccc1.I.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is GXEKMOCQXAUMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O.HI/c1-20-19(22-13-17-24-18-10-5-4-6-11-18)21-12-9-16-23-14-7-2-3-8-15-23;/h4-6,10-11H,2-3,7-9,12-17H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide?
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 460.40 g/mol, XLogP of 3.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111005928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).