1-[2-[2-[N-(2-methylpropyl)anilino]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride

C20H33ClN2O3 — CID 67713574

IUPAC1-[2-[2-[N-(2-methylpropyl)anilino]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCC(C)CN(CCOCCN1CCCC(C(=O)O)C1)c1ccccc1.Cl
InChIInChI=1S/C20H32N2O3.ClH/c1-17(2)15-22(19-8-4-3-5-9-19)12-14-25-13-11-21-10-6-7-18(16-21)20(23)24;/h3-5,8-9,17-18H,6-7,10-16H2,1-2H3,(H,23,24);1H
InChIKeyQDHDXLSFNJARHE-UHFFFAOYSA-N
MW384.95 g/mol
LogP3.38
Rot. Bonds10

About 1-[2-[2-[N-(2-methylpropyl)anilino]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride

1-[2-[2-[N-(2-methylpropyl)anilino]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 67713574) has the molecular formula C20H33ClN2O3 and a molecular weight of 384.95 g/mol. Its IUPAC name is 1-[2-[2-[N-(2-methylpropyl)anilino]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[2-[N-(2-methylpropyl)anilino]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID67713574
Molecular FormulaC20H33ClN2O3
Molecular Weight384.95 g/mol
Exact Mass384.22
IUPAC Name1-[2-[2-[N-(2-methylpropyl)anilino]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCC(C)CN(CCOCCN1CCCC(C(=O)O)C1)c1ccccc1.Cl
InChIInChI=1S/C20H32N2O3.ClH/c1-17(2)15-22(19-8-4-3-5-9-19)12-14-25-13-11-21-10-6-7-18(16-21)20(23)24;/h3-5,8-9,17-18H,6-7,10-16H2,1-2H3,(H,23,24);1H
InChIKeyQDHDXLSFNJARHE-UHFFFAOYSA-N
XLogP3.38
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.95
LogP ≤ 53.38
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[N-(2-methylpropyl)anilino]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[2-[N-(2-methylpropyl)anilino]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride (CID 67713574) is 1-[2-[2-[N-(2-methylpropyl)anilino]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[2-[N-(2-methylpropyl)anilino]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[2-[N-(2-methylpropyl)anilino]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is CC(C)CN(CCOCCN1CCCC(C(=O)O)C1)c1ccccc1.Cl.
What is the InChIKey of 1-[2-[2-[N-(2-methylpropyl)anilino]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is QDHDXLSFNJARHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3.ClH/c1-17(2)15-22(19-8-4-3-5-9-19)12-14-25-13-11-21-10-6-7-18(16-21)20(23)24;/h3-5,8-9,17-18H,6-7,10-16H2,1-2H3,(H,23,24);1H.
What are the key properties of 1-[2-[2-[N-(2-methylpropyl)anilino]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride?
1-[2-[2-[N-(2-methylpropyl)anilino]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 384.95 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[N-(2-methylpropyl)anilino]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 67713574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).