1-[2-[2-(N-(3-methylphenyl)anilino)ethoxy]ethyl]piperidine-3-carboxylic acid

C23H30N2O3 — CID 139817243

IUPAC1-[2-[2-(N-(3-methylphenyl)anilino)ethoxy]ethyl]piperidine-3-carboxylic acid
SMILESCc1cccc(N(CCOCCN2CCCC(C(=O)O)C2)c2ccccc2)c1
InChIInChI=1S/C23H30N2O3/c1-19-7-5-11-22(17-19)25(21-9-3-2-4-10-21)14-16-28-15-13-24-12-6-8-20(18-24)23(26)27/h2-5,7,9-11,17,20H,6,8,12-16,18H2,1H3,(H,26,27)
InChIKeyVIMRUJYIDREZAM-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.95
Rot. Bonds9

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

1-[2-[2-(N-(3-methylphenyl)anilino)ethoxy]ethyl]piperidine-3-carboxylic acid (PubChem CID 139817243) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 1-[2-[2-(N-(3-methylphenyl)anilino)ethoxy]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(N-(3-methylphenyl)anilino)ethoxy]ethyl]piperidine-3-carboxylic acid
PubChem CID139817243
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name1-[2-[2-(N-(3-methylphenyl)anilino)ethoxy]ethyl]piperidine-3-carboxylic acid
SMILESCc1cccc(N(CCOCCN2CCCC(C(=O)O)C2)c2ccccc2)c1
InChIInChI=1S/C23H30N2O3/c1-19-7-5-11-22(17-19)25(21-9-3-2-4-10-21)14-16-28-15-13-24-12-6-8-20(18-24)23(26)27/h2-5,7,9-11,17,20H,6,8,12-16,18H2,1H3,(H,26,27)
InChIKeyVIMRUJYIDREZAM-UHFFFAOYSA-N
XLogP3.95
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.95
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

(3R)-1-[2-[2-[2-(N-phenylanilino)ethoxy]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45265298
1-[2-[4-(N-phenylanilino)butoxy]ethyl]piperidine-3-carboxylic acid
CID 21266393
1-[3-(N-phenylanilino)propyl]piperidine-3-carboxylic acid;hydrochloride
CID 70230026
(3R)-1-[6-(N-phenylanilino)hexyl]piperidine-3-carboxylic acid;hydrochloride
CID 45261987
1-[2-[2-[N-(2-methylpropyl)anilino]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 67713574
(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-propoxyethyl)piperidine-3-carboxylic acid
CID 106454575
1-[(E)-4-(3-methylphenyl)-4-phenylbut-3-enyl]piperidine-3-carboxylic acid
CID 171377159
1-[2-(2-hydroxyethoxy)ethyl]piperidine-3-carboxylic acid
CID 61070324
(E)-but-2-enedioic acid;(3R)-1-[2-[3-(3-methoxyphenyl)-3-phenylpropoxy]ethyl]piperidine-3-carboxylic acid
CID 70229977
(3S)-1-[3-(3,5-dimethylphenoxy)propyl]piperidine-3-carboxylic acid
CID 93048534

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(N-(3-methylphenyl)anilino)ethoxy]ethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[2-(N-(3-methylphenyl)anilino)ethoxy]ethyl]piperidine-3-carboxylic acid (CID 139817243) is 1-[2-[2-(N-(3-methylphenyl)anilino)ethoxy]ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(N-(3-methylphenyl)anilino)ethoxy]ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[2-(N-(3-methylphenyl)anilino)ethoxy]ethyl]piperidine-3-carboxylic acid is Cc1cccc(N(CCOCCN2CCCC(C(=O)O)C2)c2ccccc2)c1.
What is the InChIKey of 1-[2-[2-(N-(3-methylphenyl)anilino)ethoxy]ethyl]piperidine-3-carboxylic acid?
The InChIKey is VIMRUJYIDREZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-19-7-5-11-22(17-19)25(21-9-3-2-4-10-21)14-16-28-15-13-24-12-6-8-20(18-24)23(26)27/h2-5,7,9-11,17,20H,6,8,12-16,18H2,1H3,(H,26,27).
What are the key properties of 1-[2-[2-(N-(3-methylphenyl)anilino)ethoxy]ethyl]piperidine-3-carboxylic acid?
1-[2-[2-(N-(3-methylphenyl)anilino)ethoxy]ethyl]piperidine-3-carboxylic acid has a molecular weight of 382.50 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(N-(3-methylphenyl)anilino)ethoxy]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 139817243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).