1-(4-butoxy-3-methoxybenzoyl)piperidine-4-carboxylic acid

C18H25NO5 — CID 45426979

IUPAC1-(4-butoxy-3-methoxybenzoyl)piperidine-4-carboxylic acid
SMILESCCCCOc1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1OC
InChIInChI=1S/C18H25NO5/c1-3-4-11-24-15-6-5-14(12-16(15)23-2)17(20)19-9-7-13(8-10-19)18(21)22/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,21,22)
InChIKeyFEGMFTOYFIMCIR-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.81
Rot. Bonds7

About 1-(4-butoxy-3-methoxybenzoyl)piperidine-4-carboxylic acid

1-(4-butoxy-3-methoxybenzoyl)piperidine-4-carboxylic acid (PubChem CID 45426979) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-(4-butoxy-3-methoxybenzoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-butoxy-3-methoxybenzoyl)piperidine-4-carboxylic acid
PubChem CID45426979
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name1-(4-butoxy-3-methoxybenzoyl)piperidine-4-carboxylic acid
SMILESCCCCOc1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1OC
InChIInChI=1S/C18H25NO5/c1-3-4-11-24-15-6-5-14(12-16(15)23-2)17(20)19-9-7-13(8-10-19)18(21)22/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,21,22)
InChIKeyFEGMFTOYFIMCIR-UHFFFAOYSA-N
XLogP2.81
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-diethoxybenzoyl)piperidine-4-carboxylic acid
CID 16771876
1-[3-methoxy-4-(3-methylbutoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 119353645
1-(4-hydroxy-3-methoxybenzoyl)piperidine-4-carboxylic acid
CID 110465982
(4-butoxy-3-methoxyphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 78781387
(2,5-difluorophenyl)-[1-(4-hexoxy-3-methoxybenzoyl)piperidin-4-yl]methanone
CID 55748083
(3-aminopiperidin-1-yl)-(4-butoxy-3-methoxyphenyl)methanone;hydrochloride
CID 119379632
(4-butoxy-3-methoxyphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 112766369
1-(2-butoxybenzoyl)piperidine-4-carboxylic acid
CID 54793753
[1-(3-ethoxy-4-propoxybenzoyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 25473149
1-(4-butoxy-3-methoxybenzoyl)-N-propylpiperidine-3-carboxamide
CID 49403077
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-methoxyphenyl)methanone
CID 119632890
1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 54848223

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxy-3-methoxybenzoyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(4-butoxy-3-methoxybenzoyl)piperidine-4-carboxylic acid (CID 45426979) is 1-(4-butoxy-3-methoxybenzoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-butoxy-3-methoxybenzoyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-butoxy-3-methoxybenzoyl)piperidine-4-carboxylic acid is CCCCOc1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1OC.
What is the InChIKey of 1-(4-butoxy-3-methoxybenzoyl)piperidine-4-carboxylic acid?
The InChIKey is FEGMFTOYFIMCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-3-4-11-24-15-6-5-14(12-16(15)23-2)17(20)19-9-7-13(8-10-19)18(21)22/h5-6,12-13H,3-4,7-11H2,1-2H3,(H,21,22).
What are the key properties of 1-(4-butoxy-3-methoxybenzoyl)piperidine-4-carboxylic acid?
1-(4-butoxy-3-methoxybenzoyl)piperidine-4-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxy-3-methoxybenzoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 45426979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).