[6-[2-(2-methylpiperidin-1-yl)ethyl]-3-propanoyloxynaphthalen-2-yl] propanoate;hydrochloride

C24H32ClNO4 — CID 70551238

IUPAC[6-[2-(2-methylpiperidin-1-yl)ethyl]-3-propanoyloxynaphthalen-2-yl] propanoate;hydrochloride
SMILESCCC(=O)Oc1cc2ccc(CCN3CCCCC3C)cc2cc1OC(=O)CC.Cl
InChIInChI=1S/C24H31NO4.ClH/c1-4-23(26)28-21-15-19-10-9-18(11-13-25-12-7-6-8-17(25)3)14-20(19)16-22(21)29-24(27)5-2;/h9-10,14-17H,4-8,11-13H2,1-3H3;1H
InChIKeyHFXTZXFVVSDEMW-UHFFFAOYSA-N
MW433.98 g/mol
LogP5.31
Rot. Bonds7

About [6-[2-(2-methylpiperidin-1-yl)ethyl]-3-propanoyloxynaphthalen-2-yl] propanoate;hydrochloride

[6-[2-(2-methylpiperidin-1-yl)ethyl]-3-propanoyloxynaphthalen-2-yl] propanoate;hydrochloride (PubChem CID 70551238) has the molecular formula C24H32ClNO4 and a molecular weight of 433.98 g/mol. Its IUPAC name is [6-[2-(2-methylpiperidin-1-yl)ethyl]-3-propanoyloxynaphthalen-2-yl] propanoate;hydrochloride.

Molecular Properties

Compound Name[6-[2-(2-methylpiperidin-1-yl)ethyl]-3-propanoyloxynaphthalen-2-yl] propanoate;hydrochloride
PubChem CID70551238
Molecular FormulaC24H32ClNO4
Molecular Weight433.98 g/mol
Exact Mass433.20
IUPAC Name[6-[2-(2-methylpiperidin-1-yl)ethyl]-3-propanoyloxynaphthalen-2-yl] propanoate;hydrochloride
SMILESCCC(=O)Oc1cc2ccc(CCN3CCCCC3C)cc2cc1OC(=O)CC.Cl
InChIInChI=1S/C24H31NO4.ClH/c1-4-23(26)28-21-15-19-10-9-18(11-13-25-12-7-6-8-17(25)3)14-20(19)16-22(21)29-24(27)5-2;/h9-10,14-17H,4-8,11-13H2,1-3H3;1H
InChIKeyHFXTZXFVVSDEMW-UHFFFAOYSA-N
XLogP5.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.98
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-propanoyloxy-6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] propanoate;hydrochloride
CID 70554127
(2R)-2-methyl-1-[2-[6-(4-methylphenyl)naphthalen-2-yl]ethyl]pyrrolidine
CID 11602364
6-[(2-methylpiperidin-1-yl)methyl]naphthalene-2,3-diol;bis(2-methylpropanoic acid);hydrochloride
CID 20541860
4-[6-[2-(2-methylpiperidin-1-yl)ethyl]naphthalen-2-yl]benzonitrile
CID 57418062
4-[2-(2-methylpyrrolidin-1-yl)ethyl]benzoic acid
CID 79680062
2-(6-chloro-3-pyridinyl)-6-[2-(2-methylpyrrolidin-1-yl)ethyl]quinoline
CID 87964253
3-chloro-6-[6-[2-(2-methylpyrrolidin-1-yl)ethyl]naphthalen-2-yl]pyridazine
CID 76529530
2-(3,5-dimethyl-1H-pyrazol-4-yl)-6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]quinoline
CID 25156750
4-[4-(2-methylpiperidin-1-yl)butyl]phenol
CID 82187998
2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]-1,3-thiazole
CID 52917809
1-(4-ethylphenoxy)-3-(2-methylpiperidin-1-yl)propan-2-ol
CID 3395732
(Z)-but-2-enedioic acid;2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]pyridazin-3-one
CID 11583223

Frequently Asked Questions

What is the IUPAC name of [6-[2-(2-methylpiperidin-1-yl)ethyl]-3-propanoyloxynaphthalen-2-yl] propanoate;hydrochloride?
The IUPAC name of [6-[2-(2-methylpiperidin-1-yl)ethyl]-3-propanoyloxynaphthalen-2-yl] propanoate;hydrochloride (CID 70551238) is [6-[2-(2-methylpiperidin-1-yl)ethyl]-3-propanoyloxynaphthalen-2-yl] propanoate;hydrochloride.
What is the SMILES notation for [6-[2-(2-methylpiperidin-1-yl)ethyl]-3-propanoyloxynaphthalen-2-yl] propanoate;hydrochloride?
The canonical SMILES for [6-[2-(2-methylpiperidin-1-yl)ethyl]-3-propanoyloxynaphthalen-2-yl] propanoate;hydrochloride is CCC(=O)Oc1cc2ccc(CCN3CCCCC3C)cc2cc1OC(=O)CC.Cl.
What is the InChIKey of [6-[2-(2-methylpiperidin-1-yl)ethyl]-3-propanoyloxynaphthalen-2-yl] propanoate;hydrochloride?
The InChIKey is HFXTZXFVVSDEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4.ClH/c1-4-23(26)28-21-15-19-10-9-18(11-13-25-12-7-6-8-17(25)3)14-20(19)16-22(21)29-24(27)5-2;/h9-10,14-17H,4-8,11-13H2,1-3H3;1H.
What are the key properties of [6-[2-(2-methylpiperidin-1-yl)ethyl]-3-propanoyloxynaphthalen-2-yl] propanoate;hydrochloride?
[6-[2-(2-methylpiperidin-1-yl)ethyl]-3-propanoyloxynaphthalen-2-yl] propanoate;hydrochloride has a molecular weight of 433.98 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(2-methylpiperidin-1-yl)ethyl]-3-propanoyloxynaphthalen-2-yl] propanoate;hydrochloride is sourced from PubChem (CID 70551238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).