3-(2-methylpiperidin-1-yl)propyl 2-iodobenzoate;hydrochloride

C16H23ClINO2 — CID 138401149

IUPAC3-(2-methylpiperidin-1-yl)propyl 2-iodobenzoate;hydrochloride
SMILESCC1CCCCN1CCCOC(=O)c1ccccc1I.Cl
InChIInChI=1S/C16H22INO2.ClH/c1-13-7-4-5-10-18(13)11-6-12-20-16(19)14-8-2-3-9-15(14)17;/h2-3,8-9,13H,4-7,10-12H2,1H3;1H
InChIKeyWUJRYZYTQDVBBX-UHFFFAOYSA-N
MW423.72 g/mol
LogP4.13
Rot. Bonds5

About 3-(2-methylpiperidin-1-yl)propyl 2-iodobenzoate;hydrochloride

3-(2-methylpiperidin-1-yl)propyl 2-iodobenzoate;hydrochloride (PubChem CID 138401149) has the molecular formula C16H23ClINO2 and a molecular weight of 423.72 g/mol. Its IUPAC name is 3-(2-methylpiperidin-1-yl)propyl 2-iodobenzoate;hydrochloride.

Molecular Properties

Compound Name3-(2-methylpiperidin-1-yl)propyl 2-iodobenzoate;hydrochloride
PubChem CID138401149
Molecular FormulaC16H23ClINO2
Molecular Weight423.72 g/mol
Exact Mass423.05
IUPAC Name3-(2-methylpiperidin-1-yl)propyl 2-iodobenzoate;hydrochloride
SMILESCC1CCCCN1CCCOC(=O)c1ccccc1I.Cl
InChIInChI=1S/C16H22INO2.ClH/c1-13-7-4-5-10-18(13)11-6-12-20-16(19)14-8-2-3-9-15(14)17;/h2-3,8-9,13H,4-7,10-12H2,1H3;1H
InChIKeyWUJRYZYTQDVBBX-UHFFFAOYSA-N
XLogP4.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.72
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-(2-methylpiperidin-1-yl)propyl 2-iodobenzoate;hydrochloride 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

3-(2-methylpiperidin-1-yl)propyl 2-hydroxybenzoate;hydrochloride
CID 3051416
3-(2-methylpiperidin-1-yl)propyl 2-benzoylbenzoate;hydrochloride
CID 138401134
3-(2-methylpiperidin-1-yl)propyl furan-2-carboxylate;hydrochloride
CID 3050997
3-(2-methylpiperidin-1-yl)propyl 2-phenoxyacetate;hydrochloride
CID 138401109
3-(2-methylpiperidin-1-yl)propyl 3-phenylpropanoate;hydrochloride
CID 3051498
3-(2-methylpiperidin-1-yl)propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride
CID 3070419
6-(2-iodobenzoyl)oxyhexyl 2-iodobenzoate
CID 4926782
2-[2-(2-methylpiperidin-1-yl)ethoxy]benzoic acid
CID 23009931
2-amino-N-[4-(2-methylpiperidin-1-yl)butyl]benzamide
CID 119946610
3-(2-propan-2-ylpiperidin-1-yl)propyl benzoate;hydrochloride
CID 138401152
3-(2-methylpiperidin-1-yl)propyl 3,6-dimethyl-1-benzofuran-2-carboxylate;hydrochloride
CID 134109001
methane;2-methyl-1-(5-phenoxypentyl)piperidine
CID 158922703

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpiperidin-1-yl)propyl 2-iodobenzoate;hydrochloride?
The IUPAC name of 3-(2-methylpiperidin-1-yl)propyl 2-iodobenzoate;hydrochloride (CID 138401149) is 3-(2-methylpiperidin-1-yl)propyl 2-iodobenzoate;hydrochloride.
What is the SMILES notation for 3-(2-methylpiperidin-1-yl)propyl 2-iodobenzoate;hydrochloride?
The canonical SMILES for 3-(2-methylpiperidin-1-yl)propyl 2-iodobenzoate;hydrochloride is CC1CCCCN1CCCOC(=O)c1ccccc1I.Cl.
What is the InChIKey of 3-(2-methylpiperidin-1-yl)propyl 2-iodobenzoate;hydrochloride?
The InChIKey is WUJRYZYTQDVBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22INO2.ClH/c1-13-7-4-5-10-18(13)11-6-12-20-16(19)14-8-2-3-9-15(14)17;/h2-3,8-9,13H,4-7,10-12H2,1H3;1H.
What are the key properties of 3-(2-methylpiperidin-1-yl)propyl 2-iodobenzoate;hydrochloride?
3-(2-methylpiperidin-1-yl)propyl 2-iodobenzoate;hydrochloride has a molecular weight of 423.72 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpiperidin-1-yl)propyl 2-iodobenzoate;hydrochloride is sourced from PubChem (CID 138401149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).