ethyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate

C17H21NO2 — CID 14386650

IUPACethyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C=CC1C
InChIInChI=1S/C17H21NO2/c1-4-20-17(19)16-13(2)10-11-18(14(16)3)12-15-8-6-5-7-9-15/h5-11,13H,4,12H2,1-3H3
InChIKeyBLKSAIMYSOTIIS-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.49
Rot. Bonds4

About ethyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate

ethyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate (PubChem CID 14386650) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is ethyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate
PubChem CID14386650
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Nameethyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C=CC1C
InChIInChI=1S/C17H21NO2/c1-4-20-17(19)16-13(2)10-11-18(14(16)3)12-15-8-6-5-7-9-15/h5-11,13H,4,12H2,1-3H3
InChIKeyBLKSAIMYSOTIIS-UHFFFAOYSA-N
XLogP3.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate (CID 14386650) is ethyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccccc2)C=CC1C.
What is the InChIKey of ethyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate?
The InChIKey is BLKSAIMYSOTIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-4-20-17(19)16-13(2)10-11-18(14(16)3)12-15-8-6-5-7-9-15/h5-11,13H,4,12H2,1-3H3.
What are the key properties of ethyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate?
ethyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-2,4-dimethyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 14386650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).