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

C21H23NO2 — CID 10663572

IUPACbenzyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate
SMILESCCN1CC=C(c2ccccc2)C(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H23NO2/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
InChIKeyUSWIIRIGMDFSNJ-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.77
Rot. Bonds5

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

benzyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate (PubChem CID 10663572) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is benzyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate
PubChem CID10663572
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Namebenzyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate
SMILESCCN1CC=C(c2ccccc2)C(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H23NO2/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
InChIKeyUSWIIRIGMDFSNJ-UHFFFAOYSA-N
XLogP3.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.77
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?
The IUPAC name of benzyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate (CID 10663572) is benzyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate.
What is the SMILES notation for benzyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate?
The canonical SMILES for benzyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate is CCN1CC=C(c2ccccc2)C(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate?
The InChIKey is USWIIRIGMDFSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/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.
What are the key properties of benzyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate?
benzyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 3.77, 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 is sourced from PubChem (CID 10663572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).