1-[2-[4-(N-phenylanilino)butoxy]ethyl]piperidine-3-carboxylic acid

C24H32N2O3 — CID 21266393

IUPAC1-[2-[4-(N-phenylanilino)butoxy]ethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CCOCCCCN(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C24H32N2O3/c27-24(28)21-10-9-15-25(20-21)17-19-29-18-8-7-16-26(22-11-3-1-4-12-22)23-13-5-2-6-14-23/h1-6,11-14,21H,7-10,15-20H2,(H,27,28)
InChIKeyKZTHOGBXZVZSRD-UHFFFAOYSA-N
MW396.53 g/mol
LogP4.42
Rot. Bonds11

About 1-[2-[4-(N-phenylanilino)butoxy]ethyl]piperidine-3-carboxylic acid

1-[2-[4-(N-phenylanilino)butoxy]ethyl]piperidine-3-carboxylic acid (PubChem CID 21266393) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is 1-[2-[4-(N-phenylanilino)butoxy]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-(N-phenylanilino)butoxy]ethyl]piperidine-3-carboxylic acid
PubChem CID21266393
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name1-[2-[4-(N-phenylanilino)butoxy]ethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CCOCCCCN(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C24H32N2O3/c27-24(28)21-10-9-15-25(20-21)17-19-29-18-8-7-16-26(22-11-3-1-4-12-22)23-13-5-2-6-14-23/h1-6,11-14,21H,7-10,15-20H2,(H,27,28)
InChIKeyKZTHOGBXZVZSRD-UHFFFAOYSA-N
XLogP4.42
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-[4-(N-phenylanilino)butoxy]ethyl]piperidine-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

(3R)-1-[2-[2-[2-(N-phenylanilino)ethoxy]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45265298
(3R)-1-[6-(N-phenylanilino)hexyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261987
1-[3-(N-phenylanilino)propyl]piperidine-3-carboxylic acid;hydrochloride
CID 70230026
1-[2-[2-(N-(3-methylphenyl)anilino)ethoxy]ethyl]piperidine-3-carboxylic acid
CID 139817243
1-[2-[2-[N-(2-methylpropyl)anilino]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 67713574
(3R)-1-(4-phenoxybutyl)piperidine-3-carboxylic acid;hydrochloride
CID 67723520
(3R)-1-[2-(2-carbazol-9-ylethoxy)ethyl]piperidine-3-carboxylic acid
CID 11079073
(3R)-1-[2-(2-phenoxazin-10-ylethoxy)ethyl]piperidine-3-carboxylic acid
CID 10915935
1-[2-(2-hydroxyethoxy)ethyl]piperidine-3-carboxylic acid
CID 61070324
1-(2-propoxyethyl)piperidine-3-carboxylic acid
CID 106454575
(3R)-1-[2-(2-phenothiazin-10-ylethoxy)ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 24842634
(3R)-1-[3-(3,3-diphenylprop-2-enoxy)propyl]piperidine-3-carboxylic acid
CID 54444555

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(N-phenylanilino)butoxy]ethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[4-(N-phenylanilino)butoxy]ethyl]piperidine-3-carboxylic acid (CID 21266393) is 1-[2-[4-(N-phenylanilino)butoxy]ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[4-(N-phenylanilino)butoxy]ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[4-(N-phenylanilino)butoxy]ethyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(CCOCCCCN(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 1-[2-[4-(N-phenylanilino)butoxy]ethyl]piperidine-3-carboxylic acid?
The InChIKey is KZTHOGBXZVZSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c27-24(28)21-10-9-15-25(20-21)17-19-29-18-8-7-16-26(22-11-3-1-4-12-22)23-13-5-2-6-14-23/h1-6,11-14,21H,7-10,15-20H2,(H,27,28).
What are the key properties of 1-[2-[4-(N-phenylanilino)butoxy]ethyl]piperidine-3-carboxylic acid?
1-[2-[4-(N-phenylanilino)butoxy]ethyl]piperidine-3-carboxylic acid has a molecular weight of 396.53 g/mol, XLogP of 4.42, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(N-phenylanilino)butoxy]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 21266393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).