1-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylheptan-1-one;hydrochloride

C19H28ClNO3 — CID 165362319

IUPAC1-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylheptan-1-one;hydrochloride
SMILESCCCCCC(C(=O)c1ccc2c(c1)OCO2)N1CCCCC1.Cl
InChIInChI=1S/C19H27NO3.ClH/c1-2-3-5-8-16(20-11-6-4-7-12-20)19(21)15-9-10-17-18(13-15)23-14-22-17;/h9-10,13,16H,2-8,11-12,14H2,1H3;1H
InChIKeyGJQRCTUTVWXKGG-UHFFFAOYSA-N
MW353.89 g/mol
LogP4.45
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylheptan-1-one;hydrochloride

1-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylheptan-1-one;hydrochloride (PubChem CID 165362319) has the molecular formula C19H28ClNO3 and a molecular weight of 353.89 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylheptan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylheptan-1-one;hydrochloride
PubChem CID165362319
Molecular FormulaC19H28ClNO3
Molecular Weight353.89 g/mol
Exact Mass353.18
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylheptan-1-one;hydrochloride
SMILESCCCCCC(C(=O)c1ccc2c(c1)OCO2)N1CCCCC1.Cl
InChIInChI=1S/C19H27NO3.ClH/c1-2-3-5-8-16(20-11-6-4-7-12-20)19(21)15-9-10-17-18(13-15)23-14-22-17;/h9-10,13,16H,2-8,11-12,14H2,1H3;1H
InChIKeyGJQRCTUTVWXKGG-UHFFFAOYSA-N
XLogP4.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 54.45
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

(2R)-1-(4-fluorophenyl)-2-pyrrolidin-1-yloctan-1-one
CID 125181338
1-(1,3-benzodioxol-5-yl)-2-bromopentan-1-one
CID 71313695
1-(1,3-benzodioxol-5-yl)-2-(2,2,3,3,4,4,5,5-octamethylpyrrolidin-1-yl)pentan-1-one;methane
CID 117065155
1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;hydrochloride
CID 71750183
1-(1,3-benzodioxol-5-yl)-2-(cyclohexylamino)pentan-1-one;hydrochloride
CID 175663269
(2R,7R)-1,8-diphenyl-2,7-di(piperidin-1-yl)octane-1,8-dione
CID 31275145
1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;methane
CID 117065179
1-(4-bromophenyl)-2-pyrrolidin-1-ylpentan-1-one;hydrochloride
CID 11515769
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride
CID 112500420
(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 76967945
N-[1-(1,3-benzodioxol-5-yl)-1-oxopentan-2-yl]-N-methylacetamide
CID 165362037
1-(1,3-benzodioxol-5-yl)-2-[methyl(propyl)amino]pentan-1-one
CID 165361550

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylheptan-1-one;hydrochloride?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylheptan-1-one;hydrochloride (CID 165362319) is 1-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylheptan-1-one;hydrochloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylheptan-1-one;hydrochloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylheptan-1-one;hydrochloride is CCCCCC(C(=O)c1ccc2c(c1)OCO2)N1CCCCC1.Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylheptan-1-one;hydrochloride?
The InChIKey is GJQRCTUTVWXKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3.ClH/c1-2-3-5-8-16(20-11-6-4-7-12-20)19(21)15-9-10-17-18(13-15)23-14-22-17;/h9-10,13,16H,2-8,11-12,14H2,1H3;1H.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylheptan-1-one;hydrochloride?
1-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylheptan-1-one;hydrochloride has a molecular weight of 353.89 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylheptan-1-one;hydrochloride is sourced from PubChem (CID 165362319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).