ethyl 1-benzyl-2-ethoxy-6-methyl-3,4-dihydro-2H-pyridine-5-carboxylate

C18H25NO3 — CID 135005208

IUPACethyl 1-benzyl-2-ethoxy-6-methyl-3,4-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C(OCC)CC1
InChIInChI=1S/C18H25NO3/c1-4-21-17-12-11-16(18(20)22-5-2)14(3)19(17)13-15-9-7-6-8-10-15/h6-10,17H,4-5,11-13H2,1-3H3
InChIKeyDYHMSQXYAXSHHV-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.48
Rot. Bonds6

About ethyl 1-benzyl-2-ethoxy-6-methyl-3,4-dihydro-2H-pyridine-5-carboxylate

ethyl 1-benzyl-2-ethoxy-6-methyl-3,4-dihydro-2H-pyridine-5-carboxylate (PubChem CID 135005208) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is ethyl 1-benzyl-2-ethoxy-6-methyl-3,4-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-2-ethoxy-6-methyl-3,4-dihydro-2H-pyridine-5-carboxylate
PubChem CID135005208
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nameethyl 1-benzyl-2-ethoxy-6-methyl-3,4-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C(OCC)CC1
InChIInChI=1S/C18H25NO3/c1-4-21-17-12-11-16(18(20)22-5-2)14(3)19(17)13-15-9-7-6-8-10-15/h6-10,17H,4-5,11-13H2,1-3H3
InChIKeyDYHMSQXYAXSHHV-UHFFFAOYSA-N
XLogP3.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Diethyl 4-ethyl-2-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 9841022
Diethyl 2,4-dimethyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 9862292
5-O-ethyl 3-O-propyl 2,4-dimethyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 9884498
Diethyl 2-ethyl-4-methyl-6-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 9884499
diethyl 1-benzyl-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 1015745
1-Ethoxymethyl-2-methyl-6-phenyl-4-phenylethynyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid 3-ethyl ester
CID 10527314
Ethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5-carboxylate
CID 44825763
Diethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5,6-dicarboxylate
CID 44825764
ethyl 4-methyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 15011883
diethyl 5-acetyl-1-benzyl-6-methyl-4H-pyridine-2,3-dicarboxylate
CID 44549822
4-Pyridinecarboxylic acid, 1,2,3,6-tetrahydro-5-methyl-1-(phenylmethyl)-, ethyl ester
CID 49837677
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-methyl-2,6-diphenyl-, diethyl ester
CID 633167

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-2-ethoxy-6-methyl-3,4-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-2-ethoxy-6-methyl-3,4-dihydro-2H-pyridine-5-carboxylate (CID 135005208) is ethyl 1-benzyl-2-ethoxy-6-methyl-3,4-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-2-ethoxy-6-methyl-3,4-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-2-ethoxy-6-methyl-3,4-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccccc2)C(OCC)CC1.
What is the InChIKey of ethyl 1-benzyl-2-ethoxy-6-methyl-3,4-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is DYHMSQXYAXSHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-4-21-17-12-11-16(18(20)22-5-2)14(3)19(17)13-15-9-7-6-8-10-15/h6-10,17H,4-5,11-13H2,1-3H3.
What are the key properties of ethyl 1-benzyl-2-ethoxy-6-methyl-3,4-dihydro-2H-pyridine-5-carboxylate?
ethyl 1-benzyl-2-ethoxy-6-methyl-3,4-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-2-ethoxy-6-methyl-3,4-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 135005208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).