1-[4-(4-methylphenyl)-4-oxobutanoyl]-4-phenylpiperidine-4-carboxylic acid

C23H25NO4 — CID 119168142

IUPAC1-[4-(4-methylphenyl)-4-oxobutanoyl]-4-phenylpiperidine-4-carboxylic acid
SMILESCc1ccc(C(=O)CCC(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)cc1
InChIInChI=1S/C23H25NO4/c1-17-7-9-18(10-8-17)20(25)11-12-21(26)24-15-13-23(14-16-24,22(27)28)19-5-3-2-4-6-19/h2-10H,11-16H2,1H3,(H,27,28)
InChIKeyWEFUPDPEODQVPO-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.60
Rot. Bonds6

About 1-[4-(4-methylphenyl)-4-oxobutanoyl]-4-phenylpiperidine-4-carboxylic acid

1-[4-(4-methylphenyl)-4-oxobutanoyl]-4-phenylpiperidine-4-carboxylic acid (PubChem CID 119168142) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-[4-(4-methylphenyl)-4-oxobutanoyl]-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-methylphenyl)-4-oxobutanoyl]-4-phenylpiperidine-4-carboxylic acid
PubChem CID119168142
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name1-[4-(4-methylphenyl)-4-oxobutanoyl]-4-phenylpiperidine-4-carboxylic acid
SMILESCc1ccc(C(=O)CCC(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)cc1
InChIInChI=1S/C23H25NO4/c1-17-7-9-18(10-8-17)20(25)11-12-21(26)24-15-13-23(14-16-24,22(27)28)19-5-3-2-4-6-19/h2-10H,11-16H2,1H3,(H,27,28)
InChIKeyWEFUPDPEODQVPO-UHFFFAOYSA-N
XLogP3.60
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-butanoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240994
1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 2097562
1-(4-methylphenyl)-4-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 108545552
1-[5-(dimethylamino)-5-oxopentanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168522
1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 134039071
1-(4-ethylpiperazin-1-yl)-4-(4-phenylphenyl)butane-1,4-dione
CID 71102379
2-[4-[4-(4-methylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-phenylacetamide
CID 31149030
1-[4-(2-methoxyacetyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108535244
1-[2-methyl-2-(4-methylphenyl)propanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168579
1-[4-(4-acetylphenyl)benzoyl]-4-phenylpiperidine-4-carboxylic acid
CID 68513246
1-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 26758333
1-(3-cyclohexylpropanoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45338210

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylphenyl)-4-oxobutanoyl]-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[4-(4-methylphenyl)-4-oxobutanoyl]-4-phenylpiperidine-4-carboxylic acid (CID 119168142) is 1-[4-(4-methylphenyl)-4-oxobutanoyl]-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-(4-methylphenyl)-4-oxobutanoyl]-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-(4-methylphenyl)-4-oxobutanoyl]-4-phenylpiperidine-4-carboxylic acid is Cc1ccc(C(=O)CCC(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methylphenyl)-4-oxobutanoyl]-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is WEFUPDPEODQVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-17-7-9-18(10-8-17)20(25)11-12-21(26)24-15-13-23(14-16-24,22(27)28)19-5-3-2-4-6-19/h2-10H,11-16H2,1H3,(H,27,28).
What are the key properties of 1-[4-(4-methylphenyl)-4-oxobutanoyl]-4-phenylpiperidine-4-carboxylic acid?
1-[4-(4-methylphenyl)-4-oxobutanoyl]-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 379.46 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylphenyl)-4-oxobutanoyl]-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 119168142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).