3-(2-propan-2-ylpiperidin-1-yl)propyl benzoate;hydrochloride

C18H28ClNO2 — CID 138401152

IUPAC3-(2-propan-2-ylpiperidin-1-yl)propyl benzoate;hydrochloride
SMILESCC(C)C1CCCCN1CCCOC(=O)c1ccccc1.Cl
InChIInChI=1S/C18H27NO2.ClH/c1-15(2)17-11-6-7-12-19(17)13-8-14-21-18(20)16-9-4-3-5-10-16;/h3-5,9-10,15,17H,6-8,11-14H2,1-2H3;1H
InChIKeyLFBWCFFZPBZFNE-UHFFFAOYSA-N
MW325.88 g/mol
LogP4.17
Rot. Bonds6

About 3-(2-propan-2-ylpiperidin-1-yl)propyl benzoate;hydrochloride

3-(2-propan-2-ylpiperidin-1-yl)propyl benzoate;hydrochloride (PubChem CID 138401152) has the molecular formula C18H28ClNO2 and a molecular weight of 325.88 g/mol. Its IUPAC name is 3-(2-propan-2-ylpiperidin-1-yl)propyl benzoate;hydrochloride.

Molecular Properties

Compound Name3-(2-propan-2-ylpiperidin-1-yl)propyl benzoate;hydrochloride
PubChem CID138401152
Molecular FormulaC18H28ClNO2
Molecular Weight325.88 g/mol
Exact Mass325.18
IUPAC Name3-(2-propan-2-ylpiperidin-1-yl)propyl benzoate;hydrochloride
SMILESCC(C)C1CCCCN1CCCOC(=O)c1ccccc1.Cl
InChIInChI=1S/C18H27NO2.ClH/c1-15(2)17-11-6-7-12-19(17)13-8-14-21-18(20)16-9-4-3-5-10-16;/h3-5,9-10,15,17H,6-8,11-14H2,1-2H3;1H
InChIKeyLFBWCFFZPBZFNE-UHFFFAOYSA-N
XLogP4.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.88
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1-phenylethyl)piperidin-1-yl]ethyl benzoate;hydrochloride
CID 21153796
3-(2-methylpiperidin-1-yl)propyl 2-benzoylbenzoate;hydrochloride
CID 138401134
2-(1-propylpiperidin-2-yl)ethyl benzoate
CID 3060654
3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
CID 50896875
3-(2-methylpiperidin-1-yl)propyl 2-hydroxybenzoate;hydrochloride
CID 3051416
3-(2-methylpiperidin-1-yl)propyl 2-phenoxyacetate;hydrochloride
CID 138401109
3-(2-methylpiperidin-1-yl)propyl 2-iodobenzoate;hydrochloride
CID 138401149
3-(2-methylpiperidin-1-yl)propyl 3-phenylpropanoate;hydrochloride
CID 3051498
3-[2-(1-aminoethyl)piperidin-1-yl]-N-phenylpropanamide;hydrochloride
CID 119911160
3-(2-methylpiperidin-1-yl)propyl furan-2-carboxylate;hydrochloride
CID 3050997
1-[1-[3-(4-chlorophenoxy)propyl]piperidin-2-yl]ethanamine
CID 63255626
butyl benzoate;dihydrochloride
CID 141031125

Frequently Asked Questions

What is the IUPAC name of 3-(2-propan-2-ylpiperidin-1-yl)propyl benzoate;hydrochloride?
The IUPAC name of 3-(2-propan-2-ylpiperidin-1-yl)propyl benzoate;hydrochloride (CID 138401152) is 3-(2-propan-2-ylpiperidin-1-yl)propyl benzoate;hydrochloride.
What is the SMILES notation for 3-(2-propan-2-ylpiperidin-1-yl)propyl benzoate;hydrochloride?
The canonical SMILES for 3-(2-propan-2-ylpiperidin-1-yl)propyl benzoate;hydrochloride is CC(C)C1CCCCN1CCCOC(=O)c1ccccc1.Cl.
What is the InChIKey of 3-(2-propan-2-ylpiperidin-1-yl)propyl benzoate;hydrochloride?
The InChIKey is LFBWCFFZPBZFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2.ClH/c1-15(2)17-11-6-7-12-19(17)13-8-14-21-18(20)16-9-4-3-5-10-16;/h3-5,9-10,15,17H,6-8,11-14H2,1-2H3;1H.
What are the key properties of 3-(2-propan-2-ylpiperidin-1-yl)propyl benzoate;hydrochloride?
3-(2-propan-2-ylpiperidin-1-yl)propyl benzoate;hydrochloride has a molecular weight of 325.88 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propan-2-ylpiperidin-1-yl)propyl benzoate;hydrochloride is sourced from PubChem (CID 138401152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).