1-[3-(3,4-dimethylphenoxy)propyl]-5-methylpiperidine-3-carboxylic acid

C18H27NO3 — CID 122121422

IUPAC1-[3-(3,4-dimethylphenoxy)propyl]-5-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(OCCCN2CC(C)CC(C(=O)O)C2)cc1C
InChIInChI=1S/C18H27NO3/c1-13-9-16(18(20)21)12-19(11-13)7-4-8-22-17-6-5-14(2)15(3)10-17/h5-6,10,13,16H,4,7-9,11-12H2,1-3H3,(H,20,21)
InChIKeyXDYMPFOQIWFUFQ-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.11
Rot. Bonds6

About 1-[3-(3,4-dimethylphenoxy)propyl]-5-methylpiperidine-3-carboxylic acid

1-[3-(3,4-dimethylphenoxy)propyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122121422) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[3-(3,4-dimethylphenoxy)propyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3,4-dimethylphenoxy)propyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122121422
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name1-[3-(3,4-dimethylphenoxy)propyl]-5-methylpiperidine-3-carboxylic acid
SMILESCc1ccc(OCCCN2CC(C)CC(C(=O)O)C2)cc1C
InChIInChI=1S/C18H27NO3/c1-13-9-16(18(20)21)12-19(11-13)7-4-8-22-17-6-5-14(2)15(3)10-17/h5-6,10,13,16H,4,7-9,11-12H2,1-3H3,(H,20,21)
InChIKeyXDYMPFOQIWFUFQ-UHFFFAOYSA-N
XLogP3.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-(3,4-dimethylphenoxy)propyl]-5-methylpiperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(3,4-dimethylphenoxy)propyl]pyrrolidine-3,4-diol
CID 106672455
1-[2-(4-methoxyphenoxy)ethyl]-5-methylpiperidine-3-carboxylic acid
CID 122121719
1-[2-(3,4-dimethylphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119479
5-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylic acid
CID 122121289
(2R,6R)-4-[4-(3,4-dimethylphenoxy)butyl]-2,6-dimethylmorpholine
CID 2184552
1-[3-(3,4-dimethylphenoxy)propyl]-3-methylpiperidin-4-ol
CID 114681284
1-[4-(3,4-dimethylphenoxy)butyl]azepane
CID 2194954
1-[2-(4-methoxy-3-methylphenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122117682
methyl 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]benzoate
CID 23150262
(3S,5S)-3,5-dimethyl-1-[3-[4-(4-methylphenyl)phenoxy]propyl]piperidine
CID 11979093
4-methyl-1-[3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylic acid
CID 63721052
1-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]butoxy]phenyl]ethanone
CID 7380050

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethylphenoxy)propyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[3-(3,4-dimethylphenoxy)propyl]-5-methylpiperidine-3-carboxylic acid (CID 122121422) is 1-[3-(3,4-dimethylphenoxy)propyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(3,4-dimethylphenoxy)propyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(3,4-dimethylphenoxy)propyl]-5-methylpiperidine-3-carboxylic acid is Cc1ccc(OCCCN2CC(C)CC(C(=O)O)C2)cc1C.
What is the InChIKey of 1-[3-(3,4-dimethylphenoxy)propyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is XDYMPFOQIWFUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-13-9-16(18(20)21)12-19(11-13)7-4-8-22-17-6-5-14(2)15(3)10-17/h5-6,10,13,16H,4,7-9,11-12H2,1-3H3,(H,20,21).
What are the key properties of 1-[3-(3,4-dimethylphenoxy)propyl]-5-methylpiperidine-3-carboxylic acid?
1-[3-(3,4-dimethylphenoxy)propyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 305.42 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethylphenoxy)propyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122121422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).