1-(1,3-benzodioxol-5-yl)-2-(cyclohexylamino)pentan-1-one;hydrochloride

C18H26ClNO3 — CID 175663269

IUPAC1-(1,3-benzodioxol-5-yl)-2-(cyclohexylamino)pentan-1-one;hydrochloride
SMILESCCCC(NC1CCCCC1)C(=O)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C18H25NO3.ClH/c1-2-6-15(19-14-7-4-3-5-8-14)18(20)13-9-10-16-17(11-13)22-12-21-16;/h9-11,14-15,19H,2-8,12H2,1H3;1H
InChIKeyBPIBEZRYNMALMR-UHFFFAOYSA-N
MW339.86 g/mol
LogP4.11
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-2-(cyclohexylamino)pentan-1-one;hydrochloride

1-(1,3-benzodioxol-5-yl)-2-(cyclohexylamino)pentan-1-one;hydrochloride (PubChem CID 175663269) has the molecular formula C18H26ClNO3 and a molecular weight of 339.86 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(cyclohexylamino)pentan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(cyclohexylamino)pentan-1-one;hydrochloride
PubChem CID175663269
Molecular FormulaC18H26ClNO3
Molecular Weight339.86 g/mol
Exact Mass339.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(cyclohexylamino)pentan-1-one;hydrochloride
SMILESCCCC(NC1CCCCC1)C(=O)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C18H25NO3.ClH/c1-2-6-15(19-14-7-4-3-5-8-14)18(20)13-9-10-16-17(11-13)22-12-21-16;/h9-11,14-15,19H,2-8,12H2,1H3;1H
InChIKeyBPIBEZRYNMALMR-UHFFFAOYSA-N
XLogP4.11
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.86
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;hydrochloride
CID 71750183
1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;methane
CID 117065179
1-(1,3-benzodioxol-5-yl)-2-bromopentan-1-one
CID 71313695
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride
CID 112500420
1-(1,3-benzodioxol-5-yl)-2-(2,2-difluoroethylamino)butan-1-one
CID 167488929
(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
1-(1,3-benzodioxol-5-yl)-2-piperidin-1-ylheptan-1-one;hydrochloride
CID 165362319
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one;hydrochloride
CID 165362300
1-(1,3-benzodioxol-5-yl)-4,4,4-trideuterio-2-(methylamino)butan-1-one;hydrochloride
CID 169435354
(2S)-3-(1,3-benzodioxol-5-yl)-N-cyclohexyl-2-methylpropanamide
CID 166443374

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(cyclohexylamino)pentan-1-one;hydrochloride?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(cyclohexylamino)pentan-1-one;hydrochloride (CID 175663269) is 1-(1,3-benzodioxol-5-yl)-2-(cyclohexylamino)pentan-1-one;hydrochloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(cyclohexylamino)pentan-1-one;hydrochloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(cyclohexylamino)pentan-1-one;hydrochloride is CCCC(NC1CCCCC1)C(=O)c1ccc2c(c1)OCO2.Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(cyclohexylamino)pentan-1-one;hydrochloride?
The InChIKey is BPIBEZRYNMALMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3.ClH/c1-2-6-15(19-14-7-4-3-5-8-14)18(20)13-9-10-16-17(11-13)22-12-21-16;/h9-11,14-15,19H,2-8,12H2,1H3;1H.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(cyclohexylamino)pentan-1-one;hydrochloride?
1-(1,3-benzodioxol-5-yl)-2-(cyclohexylamino)pentan-1-one;hydrochloride has a molecular weight of 339.86 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(cyclohexylamino)pentan-1-one;hydrochloride is sourced from PubChem (CID 175663269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).