3-phenylpropyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride

C23H28ClNO2 — CID 14182339

IUPAC3-phenylpropyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride
SMILESCCN1CC=C(c2ccccc2)C(C(=O)OCCCc2ccccc2)C1.Cl
InChIInChI=1S/C23H27NO2.ClH/c1-2-24-16-15-21(20-13-7-4-8-14-20)22(18-24)23(25)26-17-9-12-19-10-5-3-6-11-19;/h3-8,10-11,13-15,22H,2,9,12,16-18H2,1H3;1H
InChIKeyBIPJEVLVWPZDEX-UHFFFAOYSA-N
MW385.94 g/mol
LogP4.62
Rot. Bonds7

About 3-phenylpropyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride

3-phenylpropyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride (PubChem CID 14182339) has the molecular formula C23H28ClNO2 and a molecular weight of 385.94 g/mol. Its IUPAC name is 3-phenylpropyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name3-phenylpropyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride
PubChem CID14182339
Molecular FormulaC23H28ClNO2
Molecular Weight385.94 g/mol
Exact Mass385.18
IUPAC Name3-phenylpropyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride
SMILESCCN1CC=C(c2ccccc2)C(C(=O)OCCCc2ccccc2)C1.Cl
InChIInChI=1S/C23H27NO2.ClH/c1-2-24-16-15-21(20-13-7-4-8-14-20)22(18-24)23(25)26-17-9-12-19-10-5-3-6-11-19;/h3-8,10-11,13-15,22H,2,9,12,16-18H2,1H3;1H
InChIKeyBIPJEVLVWPZDEX-UHFFFAOYSA-N
XLogP4.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 54.62
H-Bond Donors ≤ 50
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 3-phenylpropyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride?
The IUPAC name of 3-phenylpropyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride (CID 14182339) is 3-phenylpropyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for 3-phenylpropyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for 3-phenylpropyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride is CCN1CC=C(c2ccccc2)C(C(=O)OCCCc2ccccc2)C1.Cl.
What is the InChIKey of 3-phenylpropyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride?
The InChIKey is BIPJEVLVWPZDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2.ClH/c1-2-24-16-15-21(20-13-7-4-8-14-20)22(18-24)23(25)26-17-9-12-19-10-5-3-6-11-19;/h3-8,10-11,13-15,22H,2,9,12,16-18H2,1H3;1H.
What are the key properties of 3-phenylpropyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride?
3-phenylpropyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride has a molecular weight of 385.94 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 14182339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).