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

C21H24ClNO2 — CID 14182310

IUPACbenzyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride
SMILESCCN1CC=C(c2ccccc2)C(C(=O)OCc2ccccc2)C1.Cl
InChIInChI=1S/C21H23NO2.ClH/c1-2-22-14-13-19(18-11-7-4-8-12-18)20(15-22)21(23)24-16-17-9-5-3-6-10-17;/h3-13,20H,2,14-16H2,1H3;1H
InChIKeyILIQSFKSKTYXNT-UHFFFAOYSA-N
MW357.88 g/mol
LogP4.19
Rot. Bonds5

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

benzyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride (PubChem CID 14182310) has the molecular formula C21H24ClNO2 and a molecular weight of 357.88 g/mol. Its IUPAC name is benzyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride
PubChem CID14182310
Molecular FormulaC21H24ClNO2
Molecular Weight357.88 g/mol
Exact Mass357.15
IUPAC Namebenzyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride
SMILESCCN1CC=C(c2ccccc2)C(C(=O)OCc2ccccc2)C1.Cl
InChIInChI=1S/C21H23NO2.ClH/c1-2-22-14-13-19(18-11-7-4-8-12-18)20(15-22)21(23)24-16-17-9-5-3-6-10-17;/h3-13,20H,2,14-16H2,1H3;1H
InChIKeyILIQSFKSKTYXNT-UHFFFAOYSA-N
XLogP4.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.88
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride?
The IUPAC name of benzyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride (CID 14182310) is benzyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for benzyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for benzyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride is CCN1CC=C(c2ccccc2)C(C(=O)OCc2ccccc2)C1.Cl.
What is the InChIKey of benzyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride?
The InChIKey is ILIQSFKSKTYXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2.ClH/c1-2-22-14-13-19(18-11-7-4-8-12-18)20(15-22)21(23)24-16-17-9-5-3-6-10-17;/h3-13,20H,2,14-16H2,1H3;1H.
What are the key properties of benzyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride?
benzyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride has a molecular weight of 357.88 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 14182310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).