1-[3-(2,4-dimethylphenoxy)propyl]piperidine-2-carboxylic acid

C17H25NO3 — CID 82224100

IUPAC1-[3-(2,4-dimethylphenoxy)propyl]piperidine-2-carboxylic acid
SMILESCc1ccc(OCCCN2CCCCC2C(=O)O)c(C)c1
InChIInChI=1S/C17H25NO3/c1-13-7-8-16(14(2)12-13)21-11-5-10-18-9-4-3-6-15(18)17(19)20/h7-8,12,15H,3-6,9-11H2,1-2H3,(H,19,20)
InChIKeyZPLTYKIIEBNABL-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.01
Rot. Bonds6

About 1-[3-(2,4-dimethylphenoxy)propyl]piperidine-2-carboxylic acid

1-[3-(2,4-dimethylphenoxy)propyl]piperidine-2-carboxylic acid (PubChem CID 82224100) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-[3-(2,4-dimethylphenoxy)propyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,4-dimethylphenoxy)propyl]piperidine-2-carboxylic acid
PubChem CID82224100
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-[3-(2,4-dimethylphenoxy)propyl]piperidine-2-carboxylic acid
SMILESCc1ccc(OCCCN2CCCCC2C(=O)O)c(C)c1
InChIInChI=1S/C17H25NO3/c1-13-7-8-16(14(2)12-13)21-11-5-10-18-9-4-3-6-15(18)17(19)20/h7-8,12,15H,3-6,9-11H2,1-2H3,(H,19,20)
InChIKeyZPLTYKIIEBNABL-UHFFFAOYSA-N
XLogP3.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.01
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

1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidine-2-carboxylic acid
CID 43442169
1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 43441878
(2S)-1-[2-(2,5-dimethylphenoxy)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 75430248
1-[3-(2-methoxyphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224104
1-[3-(2-chlorophenoxy)propyl]piperidine-2-carboxylic acid
CID 82224108
1-[2-(3-methylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 43441222
1-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]piperidine-2-carboxylic acid
CID 82183567
1-[3-(3-methoxyphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224106
1-[(2,4-dimethylphenyl)methyl]azepane-2-carboxylic acid
CID 65069954
1-[3-[4-(3-methylphenyl)phenoxy]propyl]pyrrolidine-2-carboxylic acid
CID 70325304
1-(5-phenoxypentyl)piperidine-2-carboxylic acid
CID 122040490
1-[3-(4-chlorophenoxy)propyl]azepane-2-carboxylic acid
CID 64563566

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,4-dimethylphenoxy)propyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[3-(2,4-dimethylphenoxy)propyl]piperidine-2-carboxylic acid (CID 82224100) is 1-[3-(2,4-dimethylphenoxy)propyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(2,4-dimethylphenoxy)propyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(2,4-dimethylphenoxy)propyl]piperidine-2-carboxylic acid is Cc1ccc(OCCCN2CCCCC2C(=O)O)c(C)c1.
What is the InChIKey of 1-[3-(2,4-dimethylphenoxy)propyl]piperidine-2-carboxylic acid?
The InChIKey is ZPLTYKIIEBNABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13-7-8-16(14(2)12-13)21-11-5-10-18-9-4-3-6-15(18)17(19)20/h7-8,12,15H,3-6,9-11H2,1-2H3,(H,19,20).
What are the key properties of 1-[3-(2,4-dimethylphenoxy)propyl]piperidine-2-carboxylic acid?
1-[3-(2,4-dimethylphenoxy)propyl]piperidine-2-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-dimethylphenoxy)propyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 82224100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).