(3R)-1-[4-(N-phenylanilino)butyl]piperidine-3-carboxylic acid;hydrochloride

C22H29ClN2O2 — CID 45265225

IUPAC(3R)-1-[4-(N-phenylanilino)butyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCCCN(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C22H28N2O2.ClH/c25-22(26)19-10-9-16-23(18-19)15-7-8-17-24(20-11-3-1-4-12-20)21-13-5-2-6-14-21;/h1-6,11-14,19H,7-10,15-18H2,(H,25,26);1H/t19-;/m1./s1
InChIKeyBAULUUAPPLDMEG-FSRHSHDFSA-N
MW388.94 g/mol
LogP4.82
Rot. Bonds8

About (3R)-1-[4-(N-phenylanilino)butyl]piperidine-3-carboxylic acid;hydrochloride

(3R)-1-[4-(N-phenylanilino)butyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45265225) has the molecular formula C22H29ClN2O2 and a molecular weight of 388.94 g/mol. Its IUPAC name is (3R)-1-[4-(N-phenylanilino)butyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[4-(N-phenylanilino)butyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID45265225
Molecular FormulaC22H29ClN2O2
Molecular Weight388.94 g/mol
Exact Mass388.19
IUPAC Name(3R)-1-[4-(N-phenylanilino)butyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCCCN(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C22H28N2O2.ClH/c25-22(26)19-10-9-16-23(18-19)15-7-8-17-24(20-11-3-1-4-12-20)21-13-5-2-6-14-21;/h1-6,11-14,19H,7-10,15-18H2,(H,25,26);1H/t19-;/m1./s1
InChIKeyBAULUUAPPLDMEG-FSRHSHDFSA-N
XLogP4.82
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 54.82
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-[4-(N-phenylanilino)butyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[4-(N-phenylanilino)butyl]piperidine-3-carboxylic acid;hydrochloride (CID 45265225) is (3R)-1-[4-(N-phenylanilino)butyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[4-(N-phenylanilino)butyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[4-(N-phenylanilino)butyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CCCN(CCCCN(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (3R)-1-[4-(N-phenylanilino)butyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is BAULUUAPPLDMEG-FSRHSHDFSA-N. The full InChI is InChI=1S/C22H28N2O2.ClH/c25-22(26)19-10-9-16-23(18-19)15-7-8-17-24(20-11-3-1-4-12-20)21-13-5-2-6-14-21;/h1-6,11-14,19H,7-10,15-18H2,(H,25,26);1H/t19-;/m1./s1.
What are the key properties of (3R)-1-[4-(N-phenylanilino)butyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[4-(N-phenylanilino)butyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 388.94 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(N-phenylanilino)butyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45265225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).