1-(2-butoxyacetyl)-4-phenylpiperidine-4-carboxylic acid

C18H25NO4 — CID 119168313

IUPAC1-(2-butoxyacetyl)-4-phenylpiperidine-4-carboxylic acid
SMILESCCCCOCC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C18H25NO4/c1-2-3-13-23-14-16(20)19-11-9-18(10-12-19,17(21)22)15-7-5-4-6-8-15/h4-8H,2-3,9-14H2,1H3,(H,21,22)
InChIKeyZICGADYNLWGFPI-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.45
Rot. Bonds7

About 1-(2-butoxyacetyl)-4-phenylpiperidine-4-carboxylic acid

1-(2-butoxyacetyl)-4-phenylpiperidine-4-carboxylic acid (PubChem CID 119168313) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-(2-butoxyacetyl)-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-butoxyacetyl)-4-phenylpiperidine-4-carboxylic acid
PubChem CID119168313
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name1-(2-butoxyacetyl)-4-phenylpiperidine-4-carboxylic acid
SMILESCCCCOCC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C18H25NO4/c1-2-3-13-23-14-16(20)19-11-9-18(10-12-19,17(21)22)15-7-5-4-6-8-15/h4-8H,2-3,9-14H2,1H3,(H,21,22)
InChIKeyZICGADYNLWGFPI-UHFFFAOYSA-N
XLogP2.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-1-[2-(2-phenylethoxy)acetyl]piperidine-4-carboxylic acid
CID 119168410
1-butanoyl-4-phenylpiperidine-4-carboxylic acid
CID 22240994
1-[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]-4-phenylpiperidine-4-carboxylic acid
CID 124693096
1-[5-oxo-5-(propylamino)pentanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168339
1-hexyl-4-phenylpiperidine-4-carboxylic acid;hydrochloride
CID 67764311
1-(2-naphthalen-1-yloxyacetyl)-4-phenylpiperidine-4-carboxylic acid
CID 45433455
2-butoxy-1-(3-oxa-9-azaspiro[5.5]undecan-9-yl)ethanone
CID 56872565
1-[5-(dimethylamino)-5-oxopentanoyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168522
1-butoxycarbonyl-4-naphthalen-2-ylpiperidine-4-carboxylic acid
CID 19044683
2-butoxy-1-(4-methyl-3-phenylpiperazin-1-yl)ethanone
CID 86285799
4-methyl-1-(2-propoxyacetyl)piperidine-4-carboxylic acid
CID 103932837
1-(3-cyclohexylpropanoyl)-4-phenylpiperidine-4-carboxylic acid
CID 45338210

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyacetyl)-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2-butoxyacetyl)-4-phenylpiperidine-4-carboxylic acid (CID 119168313) is 1-(2-butoxyacetyl)-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2-butoxyacetyl)-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2-butoxyacetyl)-4-phenylpiperidine-4-carboxylic acid is CCCCOCC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1.
What is the InChIKey of 1-(2-butoxyacetyl)-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is ZICGADYNLWGFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-2-3-13-23-14-16(20)19-11-9-18(10-12-19,17(21)22)15-7-5-4-6-8-15/h4-8H,2-3,9-14H2,1H3,(H,21,22).
What are the key properties of 1-(2-butoxyacetyl)-4-phenylpiperidine-4-carboxylic acid?
1-(2-butoxyacetyl)-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyacetyl)-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 119168313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).