(3R)-1-[5-(N-phenylanilino)pentyl]piperidine-3-carboxylic acid;hydrochloride

C23H31ClN2O2 — CID 45262108

IUPAC(3R)-1-[5-(N-phenylanilino)pentyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCCCCN(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C23H30N2O2.ClH/c26-23(27)20-11-10-17-24(19-20)16-8-3-9-18-25(21-12-4-1-5-13-21)22-14-6-2-7-15-22;/h1-2,4-7,12-15,20H,3,8-11,16-19H2,(H,26,27);1H/t20-;/m1./s1
InChIKeyZLCSEXDMBHZNOE-VEIFNGETSA-N
MW402.97 g/mol
LogP5.21
Rot. Bonds9

About (3R)-1-[5-(N-phenylanilino)pentyl]piperidine-3-carboxylic acid;hydrochloride

(3R)-1-[5-(N-phenylanilino)pentyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45262108) has the molecular formula C23H31ClN2O2 and a molecular weight of 402.97 g/mol. Its IUPAC name is (3R)-1-[5-(N-phenylanilino)pentyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[5-(N-phenylanilino)pentyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45262108
Molecular FormulaC23H31ClN2O2
Molecular Weight402.97 g/mol
Exact Mass402.21
IUPAC Name(3R)-1-[5-(N-phenylanilino)pentyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCCCCN(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C23H30N2O2.ClH/c26-23(27)20-11-10-17-24(19-20)16-8-3-9-18-25(21-12-4-1-5-13-21)22-14-6-2-7-15-22;/h1-2,4-7,12-15,20H,3,8-11,16-19H2,(H,26,27);1H/t20-;/m1./s1
InChIKeyZLCSEXDMBHZNOE-VEIFNGETSA-N
XLogP5.21
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.97
LogP ≤ 55.21
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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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[5-(N-phenylanilino)pentyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[5-(N-phenylanilino)pentyl]piperidine-3-carboxylic acid;hydrochloride (CID 45262108) is (3R)-1-[5-(N-phenylanilino)pentyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[5-(N-phenylanilino)pentyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[5-(N-phenylanilino)pentyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CCCN(CCCCCN(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (3R)-1-[5-(N-phenylanilino)pentyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is ZLCSEXDMBHZNOE-VEIFNGETSA-N. The full InChI is InChI=1S/C23H30N2O2.ClH/c26-23(27)20-11-10-17-24(19-20)16-8-3-9-18-25(21-12-4-1-5-13-21)22-14-6-2-7-15-22;/h1-2,4-7,12-15,20H,3,8-11,16-19H2,(H,26,27);1H/t20-;/m1./s1.
What are the key properties of (3R)-1-[5-(N-phenylanilino)pentyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[5-(N-phenylanilino)pentyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 402.97 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[5-(N-phenylanilino)pentyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45262108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).