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

C23H28ClNO3 — CID 138401134

IUPAC3-(2-methylpiperidin-1-yl)propyl 2-benzoylbenzoate;hydrochloride
SMILESCC1CCCCN1CCCOC(=O)c1ccccc1C(=O)c1ccccc1.Cl
InChIInChI=1S/C23H27NO3.ClH/c1-18-10-7-8-15-24(18)16-9-17-27-23(26)21-14-6-5-13-20(21)22(25)19-11-3-2-4-12-19;/h2-6,11-14,18H,7-10,15-17H2,1H3;1H
InChIKeyGNNXZUUDKRWEKH-UHFFFAOYSA-N
MW401.93 g/mol
LogP4.76
Rot. Bonds7

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

3-(2-methylpiperidin-1-yl)propyl 2-benzoylbenzoate;hydrochloride (PubChem CID 138401134) has the molecular formula C23H28ClNO3 and a molecular weight of 401.93 g/mol. Its IUPAC name is 3-(2-methylpiperidin-1-yl)propyl 2-benzoylbenzoate;hydrochloride.

Molecular Properties

Compound Name3-(2-methylpiperidin-1-yl)propyl 2-benzoylbenzoate;hydrochloride
PubChem CID138401134
Molecular FormulaC23H28ClNO3
Molecular Weight401.93 g/mol
Exact Mass401.18
IUPAC Name3-(2-methylpiperidin-1-yl)propyl 2-benzoylbenzoate;hydrochloride
SMILESCC1CCCCN1CCCOC(=O)c1ccccc1C(=O)c1ccccc1.Cl
InChIInChI=1S/C23H27NO3.ClH/c1-18-10-7-8-15-24(18)16-9-17-27-23(26)21-14-6-5-13-20(21)22(25)19-11-3-2-4-12-19;/h2-6,11-14,18H,7-10,15-17H2,1H3;1H
InChIKeyGNNXZUUDKRWEKH-UHFFFAOYSA-N
XLogP4.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.93
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylpiperidin-1-yl)propyl 2-hydroxybenzoate;hydrochloride
CID 3051416
3-(2-methylpiperidin-1-yl)propyl 2-iodobenzoate;hydrochloride
CID 138401149
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-propan-2-ylpiperidin-1-yl)propyl benzoate;hydrochloride
CID 138401152
3-(2-methylpiperidin-1-yl)propyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride
CID 3070419
N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 60668475
2-[2-(2-methylpiperidin-1-yl)ethoxy]benzoic acid
CID 23009931
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
2-benzoyloxyethyl 2-benzoylbenzoate
CID 2456527

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpiperidin-1-yl)propyl 2-benzoylbenzoate;hydrochloride?
The IUPAC name of 3-(2-methylpiperidin-1-yl)propyl 2-benzoylbenzoate;hydrochloride (CID 138401134) is 3-(2-methylpiperidin-1-yl)propyl 2-benzoylbenzoate;hydrochloride.
What is the SMILES notation for 3-(2-methylpiperidin-1-yl)propyl 2-benzoylbenzoate;hydrochloride?
The canonical SMILES for 3-(2-methylpiperidin-1-yl)propyl 2-benzoylbenzoate;hydrochloride is CC1CCCCN1CCCOC(=O)c1ccccc1C(=O)c1ccccc1.Cl.
What is the InChIKey of 3-(2-methylpiperidin-1-yl)propyl 2-benzoylbenzoate;hydrochloride?
The InChIKey is GNNXZUUDKRWEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3.ClH/c1-18-10-7-8-15-24(18)16-9-17-27-23(26)21-14-6-5-13-20(21)22(25)19-11-3-2-4-12-19;/h2-6,11-14,18H,7-10,15-17H2,1H3;1H.
What are the key properties of 3-(2-methylpiperidin-1-yl)propyl 2-benzoylbenzoate;hydrochloride?
3-(2-methylpiperidin-1-yl)propyl 2-benzoylbenzoate;hydrochloride has a molecular weight of 401.93 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpiperidin-1-yl)propyl 2-benzoylbenzoate;hydrochloride is sourced from PubChem (CID 138401134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).