(3R)-1-[6-(N-phenylanilino)hexyl]piperidine-3-carboxylic acid;hydrochloride

C24H33ClN2O2 — CID 45261987

IUPAC(3R)-1-[6-(N-phenylanilino)hexyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCCCCCN(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C24H32N2O2.ClH/c27-24(28)21-12-11-18-25(20-21)17-9-1-2-10-19-26(22-13-5-3-6-14-22)23-15-7-4-8-16-23;/h3-8,13-16,21H,1-2,9-12,17-20H2,(H,27,28);1H/t21-;/m1./s1
InChIKeyFUESIYSAMXENEI-ZMBIFBSDSA-N
MW416.99 g/mol
LogP5.60
Rot. Bonds10

About (3R)-1-[6-(N-phenylanilino)hexyl]piperidine-3-carboxylic acid;hydrochloride

(3R)-1-[6-(N-phenylanilino)hexyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45261987) has the molecular formula C24H33ClN2O2 and a molecular weight of 416.99 g/mol. Its IUPAC name is (3R)-1-[6-(N-phenylanilino)hexyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[6-(N-phenylanilino)hexyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45261987
Molecular FormulaC24H33ClN2O2
Molecular Weight416.99 g/mol
Exact Mass416.22
IUPAC Name(3R)-1-[6-(N-phenylanilino)hexyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCCCCCN(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C24H32N2O2.ClH/c27-24(28)21-12-11-18-25(20-21)17-9-1-2-10-19-26(22-13-5-3-6-14-22)23-15-7-4-8-16-23;/h3-8,13-16,21H,1-2,9-12,17-20H2,(H,27,28);1H/t21-;/m1./s1
InChIKeyFUESIYSAMXENEI-ZMBIFBSDSA-N
XLogP5.60
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.99
LogP ≤ 55.60
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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Related Compounds

1-[3-(N-phenylanilino)propyl]piperidine-3-carboxylic acid;hydrochloride
CID 70230026
1-[2-[4-(N-phenylanilino)butoxy]ethyl]piperidine-3-carboxylic acid
CID 21266393
(3R)-1-[2-[2-[2-(N-phenylanilino)ethoxy]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 45265298
1-[2-[2-(N-(3-methylphenyl)anilino)ethoxy]ethyl]piperidine-3-carboxylic acid
CID 139817243
(3R)-1-(4-phenoxybutyl)piperidine-3-carboxylic acid;hydrochloride
CID 67723520
(3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylic acid
CID 22880169
(3R)-1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidine-3-carboxylic acid;hydrochloride
CID 70299237
1-[2-[2-[N-(2-methylpropyl)anilino]ethoxy]ethyl]piperidine-3-carboxylic acid;hydrochloride
CID 67713574
1-[4-(N-phenylanilino)butyl]piperidin-4-ol
CID 59372998
(3R)-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propyl]piperidine-3-carboxylic acid
CID 22869120
1-(2-oxo-3,3-diphenylpropyl)piperidine-3-carboxylic acid;hydrochloride
CID 45261948
(3R)-1-[2-(2-carbazol-9-ylethoxy)ethyl]piperidine-3-carboxylic acid
CID 11079073

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-(N-phenylanilino)hexyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[6-(N-phenylanilino)hexyl]piperidine-3-carboxylic acid;hydrochloride (CID 45261987) is (3R)-1-[6-(N-phenylanilino)hexyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[6-(N-phenylanilino)hexyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[6-(N-phenylanilino)hexyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CCCN(CCCCCCN(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (3R)-1-[6-(N-phenylanilino)hexyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is FUESIYSAMXENEI-ZMBIFBSDSA-N. The full InChI is InChI=1S/C24H32N2O2.ClH/c27-24(28)21-12-11-18-25(20-21)17-9-1-2-10-19-26(22-13-5-3-6-14-22)23-15-7-4-8-16-23;/h3-8,13-16,21H,1-2,9-12,17-20H2,(H,27,28);1H/t21-;/m1./s1.
What are the key properties of (3R)-1-[6-(N-phenylanilino)hexyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[6-(N-phenylanilino)hexyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 416.99 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-(N-phenylanilino)hexyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45261987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).