1-(4-benzylpiperidin-1-yl)-2-(3-methylphenoxy)butan-1-one

C23H29NO2 — CID 43904563

IUPAC1-(4-benzylpiperidin-1-yl)-2-(3-methylphenoxy)butan-1-one
SMILESCCC(Oc1cccc(C)c1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H29NO2/c1-3-22(26-21-11-7-8-18(2)16-21)23(25)24-14-12-20(13-15-24)17-19-9-5-4-6-10-19/h4-11,16,20,22H,3,12-15,17H2,1-2H3
InChIKeyHIHXTLIXQDUBBI-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.63
Rot. Bonds6

About 1-(4-benzylpiperidin-1-yl)-2-(3-methylphenoxy)butan-1-one

1-(4-benzylpiperidin-1-yl)-2-(3-methylphenoxy)butan-1-one (PubChem CID 43904563) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-(3-methylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-2-(3-methylphenoxy)butan-1-one
PubChem CID43904563
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name1-(4-benzylpiperidin-1-yl)-2-(3-methylphenoxy)butan-1-one
SMILESCCC(Oc1cccc(C)c1)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H29NO2/c1-3-22(26-21-11-7-8-18(2)16-21)23(25)24-14-12-20(13-15-24)17-19-9-5-4-6-10-19/h4-11,16,20,22H,3,12-15,17H2,1-2H3
InChIKeyHIHXTLIXQDUBBI-UHFFFAOYSA-N
XLogP4.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-(4-benzylpiperidin-1-yl)-2-(4-fluorophenoxy)butan-1-one
CID 28567351
1-(3-aminopiperidin-1-yl)-2-(3-methylphenoxy)butan-1-one
CID 119380669
1-(4-benzylpiperidin-1-yl)-2-bromobutan-1-one
CID 25219771
1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenoxy)propan-1-one
CID 43905657
(2S)-2-phenoxy-1-[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]butan-1-one
CID 7302330
methyl 1-(2-phenoxybutanoyl)piperidine-4-carboxylate
CID 3155107
4-benzyl-N-[2-(3-methylphenoxy)ethyl]piperidine-1-carboxamide
CID 112969940
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3-methylphenoxy)butan-1-one
CID 28633499
4-[(3-methylphenyl)methyl]piperidine-1-carboxylic acid
CID 69344046
1-[(2S)-2-phenoxybutanoyl]piperidine-4-carboxamide
CID 895276
1-[2-(3-methylphenoxy)butanoyl]piperidine-3-carbohydrazide
CID 54793901
1-(4-benzylpiperidin-1-yl)-2-[(3-methylphenyl)methylamino]ethanone
CID 108996770

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-(3-methylphenoxy)butan-1-one?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-(3-methylphenoxy)butan-1-one (CID 43904563) is 1-(4-benzylpiperidin-1-yl)-2-(3-methylphenoxy)butan-1-one.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-(3-methylphenoxy)butan-1-one?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-(3-methylphenoxy)butan-1-one is CCC(Oc1cccc(C)c1)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-(3-methylphenoxy)butan-1-one?
The InChIKey is HIHXTLIXQDUBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-3-22(26-21-11-7-8-18(2)16-21)23(25)24-14-12-20(13-15-24)17-19-9-5-4-6-10-19/h4-11,16,20,22H,3,12-15,17H2,1-2H3.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-(3-methylphenoxy)butan-1-one?
1-(4-benzylpiperidin-1-yl)-2-(3-methylphenoxy)butan-1-one has a molecular weight of 351.49 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperidin-1-yl)-2-(3-methylphenoxy)butan-1-one is sourced from PubChem (CID 43904563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).