2-[3-(azepan-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

C19H33IN4O — CID 111029591

IUPAC2-[3-(azepan-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(N)=N/CCCN2CCCCCC2)cc1.I
InChIInChI=1S/C19H32N4O.HI/c1-16(2)24-18-10-8-17(9-11-18)22-19(20)21-12-7-15-23-13-5-3-4-6-14-23;/h8-11,16H,3-7,12-15H2,1-2H3,(H3,20,21,22);1H
InChIKeyBQQJFFXBMVXKTD-UHFFFAOYSA-N
MW460.40 g/mol
LogP4.08
Rot. Bonds7

About 2-[3-(azepan-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

2-[3-(azepan-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111029591) has the molecular formula C19H33IN4O and a molecular weight of 460.40 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
PubChem CID111029591
Molecular FormulaC19H33IN4O
Molecular Weight460.40 g/mol
Exact Mass460.17
IUPAC Name2-[3-(azepan-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(N)=N/CCCN2CCCCCC2)cc1.I
InChIInChI=1S/C19H32N4O.HI/c1-16(2)24-18-10-8-17(9-11-18)22-19(20)21-12-7-15-23-13-5-3-4-6-14-23;/h8-11,16H,3-7,12-15H2,1-2H3,(H3,20,21,22);1H
InChIKeyBQQJFFXBMVXKTD-UHFFFAOYSA-N
XLogP4.08
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 54.08
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 2-[3-(azepan-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)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-[4-(4-ethylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111060405
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111057638
2-(2-morpholin-4-ylethyl)-1-(4-propan-2-yloxyphenyl)guanidine
CID 111024489
2-[2-(3-methylpiperidin-1-yl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111056886
2-(3-pyrrolidin-1-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111034774
2-(2-methyl-2-piperidin-1-ylpropyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111028845
2-(5-cyclohexyloxypentyl)-1-(4-propan-2-yloxyphenyl)guanidine
CID 111808490
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111062051
1-(4-propan-2-yloxyphenyl)-2-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 111049798
2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111042416
2-[3-(2-hydroxyethoxy)propyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 110018624
2-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(4-propan-2-yloxyphenyl)guanidine
CID 111040300

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111029591) is 2-[3-(azepan-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(azepan-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(azepan-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is CC(C)Oc1ccc(N/C(N)=N/CCCN2CCCCCC2)cc1.I.
What is the InChIKey of 2-[3-(azepan-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The InChIKey is BQQJFFXBMVXKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O.HI/c1-16(2)24-18-10-8-17(9-11-18)22-19(20)21-12-7-15-23-13-5-3-4-6-14-23;/h8-11,16H,3-7,12-15H2,1-2H3,(H3,20,21,22);1H.
What are the key properties of 2-[3-(azepan-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
2-[3-(azepan-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 460.40 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111029591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).