4-(4-butoxy-1-ethylpiperidin-4-yl)-1-(2-methylphenyl)butan-1-one

C22H35NO2 — CID 18626346

IUPAC4-(4-butoxy-1-ethylpiperidin-4-yl)-1-(2-methylphenyl)butan-1-one
SMILESCCCCOC1(CCCC(=O)c2ccccc2C)CCN(CC)CC1
InChIInChI=1S/C22H35NO2/c1-4-6-18-25-22(14-16-23(5-2)17-15-22)13-9-12-21(24)20-11-8-7-10-19(20)3/h7-8,10-11H,4-6,9,12-18H2,1-3H3
InChIKeyRJHSTCMFKQQRSF-UHFFFAOYSA-N
MW345.53 g/mol
LogP5.02
Rot. Bonds10

About 4-(4-butoxy-1-ethylpiperidin-4-yl)-1-(2-methylphenyl)butan-1-one

4-(4-butoxy-1-ethylpiperidin-4-yl)-1-(2-methylphenyl)butan-1-one (PubChem CID 18626346) has the molecular formula C22H35NO2 and a molecular weight of 345.53 g/mol. Its IUPAC name is 4-(4-butoxy-1-ethylpiperidin-4-yl)-1-(2-methylphenyl)butan-1-one.

Molecular Properties

Compound Name4-(4-butoxy-1-ethylpiperidin-4-yl)-1-(2-methylphenyl)butan-1-one
PubChem CID18626346
Molecular FormulaC22H35NO2
Molecular Weight345.53 g/mol
Exact Mass345.27
IUPAC Name4-(4-butoxy-1-ethylpiperidin-4-yl)-1-(2-methylphenyl)butan-1-one
SMILESCCCCOC1(CCCC(=O)c2ccccc2C)CCN(CC)CC1
InChIInChI=1S/C22H35NO2/c1-4-6-18-25-22(14-16-23(5-2)17-15-22)13-9-12-21(24)20-11-8-7-10-19(20)3/h7-8,10-11H,4-6,9,12-18H2,1-3H3
InChIKeyRJHSTCMFKQQRSF-UHFFFAOYSA-N
XLogP5.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.53
LogP ≤ 55.02
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

4-(4-methoxy-4-propylpiperidin-1-yl)-1-(2-methylphenyl)butan-1-one
CID 18626405
4-(4-ethyl-4-methoxypiperidin-1-yl)-1-(2-methylphenyl)butan-1-one
CID 18626324
1-(2-methylphenyl)undecan-1-one
CID 63409592
1-(2-methylphenyl)nonan-1-one
CID 63409672
3-(4,4-diethylpiperidin-1-yl)-1-(2-methylphenyl)propan-1-one
CID 63482480
3-(8-azaspiro[4.5]decan-8-yl)-1-(2-methylphenyl)propan-1-one
CID 63159990
2-(2-butoxyethoxy)-1-(2-methylphenyl)ethanone
CID 43800169
1-(2-methylphenyl)-3-propan-2-yloxypropan-1-one
CID 114998408
1-(2-methylphenyl)-2-(4-propylpiperazin-1-yl)ethanone
CID 43794322
8-(2-methylphenyl)-8-oxooctanoic acid
CID 24726897
butyl 2-methylbenzoate;2,2-dimethyloxirane
CID 174759661
4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-(2-methylphenyl)butan-1-one
CID 97356651

Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxy-1-ethylpiperidin-4-yl)-1-(2-methylphenyl)butan-1-one?
The IUPAC name of 4-(4-butoxy-1-ethylpiperidin-4-yl)-1-(2-methylphenyl)butan-1-one (CID 18626346) is 4-(4-butoxy-1-ethylpiperidin-4-yl)-1-(2-methylphenyl)butan-1-one.
What is the SMILES notation for 4-(4-butoxy-1-ethylpiperidin-4-yl)-1-(2-methylphenyl)butan-1-one?
The canonical SMILES for 4-(4-butoxy-1-ethylpiperidin-4-yl)-1-(2-methylphenyl)butan-1-one is CCCCOC1(CCCC(=O)c2ccccc2C)CCN(CC)CC1.
What is the InChIKey of 4-(4-butoxy-1-ethylpiperidin-4-yl)-1-(2-methylphenyl)butan-1-one?
The InChIKey is RJHSTCMFKQQRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO2/c1-4-6-18-25-22(14-16-23(5-2)17-15-22)13-9-12-21(24)20-11-8-7-10-19(20)3/h7-8,10-11H,4-6,9,12-18H2,1-3H3.
What are the key properties of 4-(4-butoxy-1-ethylpiperidin-4-yl)-1-(2-methylphenyl)butan-1-one?
4-(4-butoxy-1-ethylpiperidin-4-yl)-1-(2-methylphenyl)butan-1-one has a molecular weight of 345.53 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butoxy-1-ethylpiperidin-4-yl)-1-(2-methylphenyl)butan-1-one is sourced from PubChem (CID 18626346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).