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

C23H29NO2 — CID 124749146

IUPAC1-(4-benzylpiperidin-1-yl)-4-(4-methylphenoxy)butan-1-one
SMILESCc1ccc(OCCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H29NO2/c1-19-9-11-22(12-10-19)26-17-5-8-23(25)24-15-13-21(14-16-24)18-20-6-3-2-4-7-20/h2-4,6-7,9-12,21H,5,8,13-18H2,1H3
InChIKeyPQOWJQQRYDLSAE-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.64
Rot. Bonds7

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

1-(4-benzylpiperidin-1-yl)-4-(4-methylphenoxy)butan-1-one (PubChem CID 124749146) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-4-(4-methylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperidin-1-yl)-4-(4-methylphenoxy)butan-1-one
PubChem CID124749146
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name1-(4-benzylpiperidin-1-yl)-4-(4-methylphenoxy)butan-1-one
SMILESCc1ccc(OCCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H29NO2/c1-19-9-11-22(12-10-19)26-17-5-8-23(25)24-15-13-21(14-16-24)18-20-6-3-2-4-7-20/h2-4,6-7,9-12,21H,5,8,13-18H2,1H3
InChIKeyPQOWJQQRYDLSAE-UHFFFAOYSA-N
XLogP4.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.64
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

1-(4-benzylpiperidin-1-yl)-4-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]butane-1,4-dione
CID 86278511
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 62372715
5-(4-benzylpiperidin-1-yl)-5-oxopentanoic acid
CID 4305990
1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 108536250
1-(4-benzylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 740892
2-methyl-N-[1-[4-(4-methylphenoxy)butanoyl]piperidin-4-yl]propanamide
CID 108558499
4-(4-methylphenoxy)-N-[1-(3-phenoxypropanoyl)piperidin-4-yl]butanamide
CID 108553445
4-[4-(4-benzylpiperidin-1-yl)-4-oxobutoxy]-1-methylquinolin-2-one
CID 20862035
4-(4-methylphenoxy)-1-piperazin-1-ylbutan-1-one
CID 39257144
1-(4-benzylpiperidin-1-yl)-4-(2,4-dichlorophenoxy)butan-1-one
CID 3428823
2-chloro-N-[1-[4-(4-methylphenoxy)butanoyl]piperidin-4-yl]propanamide
CID 108565343
N-[1-(4-phenoxybutanoyl)piperidin-4-yl]-2-phenylacetamide
CID 108551285

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperidin-1-yl)-4-(4-methylphenoxy)butan-1-one?
The IUPAC name of 1-(4-benzylpiperidin-1-yl)-4-(4-methylphenoxy)butan-1-one (CID 124749146) is 1-(4-benzylpiperidin-1-yl)-4-(4-methylphenoxy)butan-1-one.
What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-4-(4-methylphenoxy)butan-1-one?
The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-4-(4-methylphenoxy)butan-1-one is Cc1ccc(OCCCC(=O)N2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-4-(4-methylphenoxy)butan-1-one?
The InChIKey is PQOWJQQRYDLSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-19-9-11-22(12-10-19)26-17-5-8-23(25)24-15-13-21(14-16-24)18-20-6-3-2-4-7-20/h2-4,6-7,9-12,21H,5,8,13-18H2,1H3.
What are the key properties of 1-(4-benzylpiperidin-1-yl)-4-(4-methylphenoxy)butan-1-one?
1-(4-benzylpiperidin-1-yl)-4-(4-methylphenoxy)butan-1-one has a molecular weight of 351.49 g/mol, XLogP of 4.64, 7 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)-4-(4-methylphenoxy)butan-1-one is sourced from PubChem (CID 124749146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).