1-(4-hexylphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one

C21H33NO — CID 82050299

IUPAC1-(4-hexylphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one
SMILESCCCCCCc1ccc(C(=O)CCN2CCC(C)CC2)cc1
InChIInChI=1S/C21H33NO/c1-3-4-5-6-7-19-8-10-20(11-9-19)21(23)14-17-22-15-12-18(2)13-16-22/h8-11,18H,3-7,12-17H2,1-2H3
InChIKeyWNLVAIOIPFWGJS-UHFFFAOYSA-N
MW315.50 g/mol
LogP5.11
Rot. Bonds9

About 1-(4-hexylphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one

1-(4-hexylphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one (PubChem CID 82050299) has the molecular formula C21H33NO and a molecular weight of 315.50 g/mol. Its IUPAC name is 1-(4-hexylphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-hexylphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one
PubChem CID82050299
Molecular FormulaC21H33NO
Molecular Weight315.50 g/mol
Exact Mass315.26
IUPAC Name1-(4-hexylphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one
SMILESCCCCCCc1ccc(C(=O)CCN2CCC(C)CC2)cc1
InChIInChI=1S/C21H33NO/c1-3-4-5-6-7-19-8-10-20(11-9-19)21(23)14-17-22-15-12-18(2)13-16-22/h8-11,18H,3-7,12-17H2,1-2H3
InChIKeyWNLVAIOIPFWGJS-UHFFFAOYSA-N
XLogP5.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.50
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[3-(4-hexylphenyl)-3-oxopropyl]piperidine-4-carboxylate
CID 23635363
3-piperidin-1-yl-1-(4-propylphenyl)propan-1-one
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1-(4-methoxyphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one;hydrochloride
CID 24761516
2-(4-methylpiperazin-1-yl)-1-(4-octylphenyl)ethanone
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4-(4-heptylphenyl)-4-oxobutanoic acid
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CID 18475165
3-(4-methylazepan-1-yl)-1-phenylpropan-1-one
CID 55249403
4-methyl-1-(4-phenylbutyl)piperidine
CID 118534913
1-(4-propylphenyl)decan-1-one
CID 65449493
1-[4-(dimethylamino)-3-methylphenyl]-3-(4-methylpiperidin-1-yl)propan-1-one
CID 93194083
1-(4-hexylphenyl)-3-methoxypropan-1-one
CID 82050296
1-[2-(4-dodecylphenyl)ethyl]piperidin-4-amine
CID 72735441

Frequently Asked Questions

What is the IUPAC name of 1-(4-hexylphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 1-(4-hexylphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one (CID 82050299) is 1-(4-hexylphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-hexylphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 1-(4-hexylphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one is CCCCCCc1ccc(C(=O)CCN2CCC(C)CC2)cc1.
What is the InChIKey of 1-(4-hexylphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one?
The InChIKey is WNLVAIOIPFWGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO/c1-3-4-5-6-7-19-8-10-20(11-9-19)21(23)14-17-22-15-12-18(2)13-16-22/h8-11,18H,3-7,12-17H2,1-2H3.
What are the key properties of 1-(4-hexylphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one?
1-(4-hexylphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one has a molecular weight of 315.50 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexylphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 82050299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).