ethyl 2-benzyl-5-phenyl-1,2,3,6-tetrahydropyridine-4-carboxylate

C21H23NO2 — CID 91031604

IUPACethyl 2-benzyl-5-phenyl-1,2,3,6-tetrahydropyridine-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)CNC(Cc2ccccc2)C1
InChIInChI=1S/C21H23NO2/c1-2-24-21(23)19-14-18(13-16-9-5-3-6-10-16)22-15-20(19)17-11-7-4-8-12-17/h3-12,18,22H,2,13-15H2,1H3
InChIKeyZIDJNIKHQLEKAB-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.61
Rot. Bonds5

About ethyl 2-benzyl-5-phenyl-1,2,3,6-tetrahydropyridine-4-carboxylate

ethyl 2-benzyl-5-phenyl-1,2,3,6-tetrahydropyridine-4-carboxylate (PubChem CID 91031604) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is ethyl 2-benzyl-5-phenyl-1,2,3,6-tetrahydropyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzyl-5-phenyl-1,2,3,6-tetrahydropyridine-4-carboxylate
PubChem CID91031604
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Nameethyl 2-benzyl-5-phenyl-1,2,3,6-tetrahydropyridine-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)CNC(Cc2ccccc2)C1
InChIInChI=1S/C21H23NO2/c1-2-24-21(23)19-14-18(13-16-9-5-3-6-10-16)22-15-20(19)17-11-7-4-8-12-17/h3-12,18,22H,2,13-15H2,1H3
InChIKeyZIDJNIKHQLEKAB-UHFFFAOYSA-N
XLogP3.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 15667923
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CID 32746684
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
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ethyl 2-benzyl-6,6-dimethyl-2,5-dihydro-1H-pyridine-3-carboxylate
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ethyl 3-benzyloxirane-2-carboxylate
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CID 134964323
ethyl (3S)-2-oxo-6-phenyl-3-[(E)-prop-1-enyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 102058965
ethyl 1-benzyl-4-(4-ethylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 118691472
ethyl (3R)-2-oxo-6-phenyl-3-[(E)-prop-1-enyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 102058964
ethyl 5-methoxy-2-(4-methylphenyl)cyclohexene-1-carboxylate
CID 162702669
ethyl 4-methyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyridine-5-carboxylate
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CID 12969908

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-5-phenyl-1,2,3,6-tetrahydropyridine-4-carboxylate?
The IUPAC name of ethyl 2-benzyl-5-phenyl-1,2,3,6-tetrahydropyridine-4-carboxylate (CID 91031604) is ethyl 2-benzyl-5-phenyl-1,2,3,6-tetrahydropyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-benzyl-5-phenyl-1,2,3,6-tetrahydropyridine-4-carboxylate?
The canonical SMILES for ethyl 2-benzyl-5-phenyl-1,2,3,6-tetrahydropyridine-4-carboxylate is CCOC(=O)C1=C(c2ccccc2)CNC(Cc2ccccc2)C1.
What is the InChIKey of ethyl 2-benzyl-5-phenyl-1,2,3,6-tetrahydropyridine-4-carboxylate?
The InChIKey is ZIDJNIKHQLEKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-2-24-21(23)19-14-18(13-16-9-5-3-6-10-16)22-15-20(19)17-11-7-4-8-12-17/h3-12,18,22H,2,13-15H2,1H3.
What are the key properties of ethyl 2-benzyl-5-phenyl-1,2,3,6-tetrahydropyridine-4-carboxylate?
ethyl 2-benzyl-5-phenyl-1,2,3,6-tetrahydropyridine-4-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-5-phenyl-1,2,3,6-tetrahydropyridine-4-carboxylate is sourced from PubChem (CID 91031604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).