1-(4-butoxy-3-chloro-5-methylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride

C19H29Cl2NO2 — CID 3041910

IUPAC1-(4-butoxy-3-chloro-5-methylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride
SMILESCCCCOc1c(C)cc(C(=O)CCN2CCCCC2)cc1Cl.Cl
InChIInChI=1S/C19H28ClNO2.ClH/c1-3-4-12-23-19-15(2)13-16(14-17(19)20)18(22)8-11-21-9-6-5-7-10-21;/h13-14H,3-12H2,1-2H3;1H
InChIKeyNMRUBOJWTVTJOB-UHFFFAOYSA-N
MW374.35 g/mol
LogP5.31
Rot. Bonds8

About 1-(4-butoxy-3-chloro-5-methylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride

1-(4-butoxy-3-chloro-5-methylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride (PubChem CID 3041910) has the molecular formula C19H29Cl2NO2 and a molecular weight of 374.35 g/mol. Its IUPAC name is 1-(4-butoxy-3-chloro-5-methylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(4-butoxy-3-chloro-5-methylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride
PubChem CID3041910
Molecular FormulaC19H29Cl2NO2
Molecular Weight374.35 g/mol
Exact Mass373.16
IUPAC Name1-(4-butoxy-3-chloro-5-methylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride
SMILESCCCCOc1c(C)cc(C(=O)CCN2CCCCC2)cc1Cl.Cl
InChIInChI=1S/C19H28ClNO2.ClH/c1-3-4-12-23-19-15(2)13-16(14-17(19)20)18(22)8-11-21-9-6-5-7-10-21;/h13-14H,3-12H2,1-2H3;1H
InChIKeyNMRUBOJWTVTJOB-UHFFFAOYSA-N
XLogP5.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.35
LogP ≤ 55.31
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

1-[3-(2-chloro-4,6-dimethylphenoxy)propyl]piperidine
CID 2263039
1-(3-chloro-4-ethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82052865
(4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone
CID 112759341
1-(2-methyl-4-propoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 566846
1-(3-methyl-4-propylsulfanylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride
CID 3056784
3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride
CID 52997576
1-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]butan-1-one
CID 30266
3-(azepan-1-yl)-1-(3-chloro-4-propan-2-yloxyphenyl)propan-1-one
CID 82052934
1-[2-(2,4,6-trichlorophenoxy)ethyl]piperidine
CID 5336537
4-butoxy-3,5-dichlorobenzoyl chloride
CID 87280604
3-(azepan-1-yl)-1-(4-ethoxy-2,6-dimethylphenyl)propan-1-one
CID 82053134
1-(4-fluoro-3-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82050231

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxy-3-chloro-5-methylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride?
The IUPAC name of 1-(4-butoxy-3-chloro-5-methylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride (CID 3041910) is 1-(4-butoxy-3-chloro-5-methylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-(4-butoxy-3-chloro-5-methylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride?
The canonical SMILES for 1-(4-butoxy-3-chloro-5-methylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride is CCCCOc1c(C)cc(C(=O)CCN2CCCCC2)cc1Cl.Cl.
What is the InChIKey of 1-(4-butoxy-3-chloro-5-methylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride?
The InChIKey is NMRUBOJWTVTJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClNO2.ClH/c1-3-4-12-23-19-15(2)13-16(14-17(19)20)18(22)8-11-21-9-6-5-7-10-21;/h13-14H,3-12H2,1-2H3;1H.
What are the key properties of 1-(4-butoxy-3-chloro-5-methylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride?
1-(4-butoxy-3-chloro-5-methylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride has a molecular weight of 374.35 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxy-3-chloro-5-methylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride is sourced from PubChem (CID 3041910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).