1-[2-(3,3-diphenylpropoxy)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride

C23H28ClNO3 — CID 45265211

IUPAC1-[2-(3,3-diphenylpropoxy)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1=CCCN(CCOCCC(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C23H27NO3.ClH/c25-23(26)21-12-7-14-24(18-21)15-17-27-16-13-22(19-8-3-1-4-9-19)20-10-5-2-6-11-20;/h1-6,8-12,22H,7,13-18H2,(H,25,26);1H
InChIKeyRJPBLECRLJTOOD-UHFFFAOYSA-N
MW401.93 g/mol
LogP4.36
Rot. Bonds9

About 1-[2-(3,3-diphenylpropoxy)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride

1-[2-(3,3-diphenylpropoxy)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (PubChem CID 45265211) has the molecular formula C23H28ClNO3 and a molecular weight of 401.93 g/mol. Its IUPAC name is 1-[2-(3,3-diphenylpropoxy)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-(3,3-diphenylpropoxy)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
PubChem CID45265211
Molecular FormulaC23H28ClNO3
Molecular Weight401.93 g/mol
Exact Mass401.18
IUPAC Name1-[2-(3,3-diphenylpropoxy)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1=CCCN(CCOCCC(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C23H27NO3.ClH/c25-23(26)21-12-7-14-24(18-21)15-17-27-16-13-22(19-8-3-1-4-9-19)20-10-5-2-6-11-20;/h1-6,8-12,22H,7,13-18H2,(H,25,26);1H
InChIKeyRJPBLECRLJTOOD-UHFFFAOYSA-N
XLogP4.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.93
LogP ≤ 54.36
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 1-[2-(3,3-diphenylpropoxy)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-(3,3-diphenylpropoxy)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (CID 45265211) is 1-[2-(3,3-diphenylpropoxy)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-(3,3-diphenylpropoxy)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-(3,3-diphenylpropoxy)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is Cl.O=C(O)C1=CCCN(CCOCCC(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 1-[2-(3,3-diphenylpropoxy)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The InChIKey is RJPBLECRLJTOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3.ClH/c25-23(26)21-12-7-14-24(18-21)15-17-27-16-13-22(19-8-3-1-4-9-19)20-10-5-2-6-11-20;/h1-6,8-12,22H,7,13-18H2,(H,25,26);1H.
What are the key properties of 1-[2-(3,3-diphenylpropoxy)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
1-[2-(3,3-diphenylpropoxy)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride has a molecular weight of 401.93 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-diphenylpropoxy)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 45265211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).