1-[4-(3-methoxypropoxy)benzoyl]-5-methylpiperidine-3-carboxylic acid

C18H25NO5 — CID 122118061

IUPAC1-[4-(3-methoxypropoxy)benzoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCOCCCOc1ccc(C(=O)N2CC(C)CC(C(=O)O)C2)cc1
InChIInChI=1S/C18H25NO5/c1-13-10-15(18(21)22)12-19(11-13)17(20)14-4-6-16(7-5-14)24-9-3-8-23-2/h4-7,13,15H,3,8-12H2,1-2H3,(H,21,22)
InChIKeyNPEJALDQSUVZFX-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.28
Rot. Bonds7

About 1-[4-(3-methoxypropoxy)benzoyl]-5-methylpiperidine-3-carboxylic acid

1-[4-(3-methoxypropoxy)benzoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122118061) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-[4-(3-methoxypropoxy)benzoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3-methoxypropoxy)benzoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122118061
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name1-[4-(3-methoxypropoxy)benzoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCOCCCOc1ccc(C(=O)N2CC(C)CC(C(=O)O)C2)cc1
InChIInChI=1S/C18H25NO5/c1-13-10-15(18(21)22)12-19(11-13)17(20)14-4-6-16(7-5-14)24-9-3-8-23-2/h4-7,13,15H,3,8-12H2,1-2H3,(H,21,22)
InChIKeyNPEJALDQSUVZFX-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
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-[4-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylic acid
CID 54793764
1-[4-(2-methoxyethylsulfamoyl)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119091
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(3-methoxypropoxy)phenyl]methanone
CID 120656604
1-(3,4-dipropoxybenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119202
1-[2-(2-methoxyethoxy)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119800
1-[4-(4-fluorophenoxy)butanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118917
[4-(3-methoxypropoxy)phenyl]-piperazin-1-ylmethanone
CID 119401946
5-methyl-1-(4-methylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 122119170
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-(3-methoxypropoxy)phenyl]methanone
CID 120743964
5-methyl-1-(4-nitrobenzoyl)piperidine-3-carboxylic acid
CID 122119619
1-(4-butylsulfonylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122117138
1-(3,4-dimethylbenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119496

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methoxypropoxy)benzoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[4-(3-methoxypropoxy)benzoyl]-5-methylpiperidine-3-carboxylic acid (CID 122118061) is 1-[4-(3-methoxypropoxy)benzoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(3-methoxypropoxy)benzoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(3-methoxypropoxy)benzoyl]-5-methylpiperidine-3-carboxylic acid is COCCCOc1ccc(C(=O)N2CC(C)CC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[4-(3-methoxypropoxy)benzoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is NPEJALDQSUVZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/c1-13-10-15(18(21)22)12-19(11-13)17(20)14-4-6-16(7-5-14)24-9-3-8-23-2/h4-7,13,15H,3,8-12H2,1-2H3,(H,21,22).
What are the key properties of 1-[4-(3-methoxypropoxy)benzoyl]-5-methylpiperidine-3-carboxylic acid?
1-[4-(3-methoxypropoxy)benzoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methoxypropoxy)benzoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122118061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).