ethyl 5-cyano-3-[4-(hydroxymethyl)phenyl]-1,6-dimethyl-4H-pyridine-2-carboxylate;propane

C21H28N2O3 — CID 143040441

IUPACethyl 5-cyano-3-[4-(hydroxymethyl)phenyl]-1,6-dimethyl-4H-pyridine-2-carboxylate;propane
SMILESCCC.CCOC(=O)C1=C(c2ccc(CO)cc2)CC(C#N)=C(C)N1C
InChIInChI=1S/C18H20N2O3.C3H8/c1-4-23-18(22)17-16(9-15(10-19)12(2)20(17)3)14-7-5-13(11-21)6-8-14;1-3-2/h5-8,21H,4,9,11H2,1-3H3;3H2,1-2H3
InChIKeyZYTIPCFFNPMLBI-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.00
Rot. Bonds4

About ethyl 5-cyano-3-[4-(hydroxymethyl)phenyl]-1,6-dimethyl-4H-pyridine-2-carboxylate;propane

ethyl 5-cyano-3-[4-(hydroxymethyl)phenyl]-1,6-dimethyl-4H-pyridine-2-carboxylate;propane (PubChem CID 143040441) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is ethyl 5-cyano-3-[4-(hydroxymethyl)phenyl]-1,6-dimethyl-4H-pyridine-2-carboxylate;propane.

Molecular Properties

Compound Nameethyl 5-cyano-3-[4-(hydroxymethyl)phenyl]-1,6-dimethyl-4H-pyridine-2-carboxylate;propane
PubChem CID143040441
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Nameethyl 5-cyano-3-[4-(hydroxymethyl)phenyl]-1,6-dimethyl-4H-pyridine-2-carboxylate;propane
SMILESCCC.CCOC(=O)C1=C(c2ccc(CO)cc2)CC(C#N)=C(C)N1C
InChIInChI=1S/C18H20N2O3.C3H8/c1-4-23-18(22)17-16(9-15(10-19)12(2)20(17)3)14-7-5-13(11-21)6-8-14;1-3-2/h5-8,21H,4,9,11H2,1-3H3;3H2,1-2H3
InChIKeyZYTIPCFFNPMLBI-UHFFFAOYSA-N
XLogP4.00
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711
ethyl 9-cyano-3-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate
CID 139915532
CID 135044135
CID 135044135
ethyl 4-cyano-1-methyl-3-(4-methylphenyl)pyrrole-2-carboxylate;propane
CID 143040541
ethyl 4-(5-cyano-2-methylphenyl)benzoate
CID 59822376
ethyl 5-cyano-1-methylpyrrole-2-carboxylate
CID 14042113
ethane;ethyl 4-cyano-1,5-dimethyl-3-[4-[(2-methylphenyl)methyl]phenyl]pyrrole-2-carboxylate
CID 143040306
ethyl 9-cyano-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-2-carboxylate
CID 139915559
ethyl 1-[[4-(hydroxymethyl)phenyl]methyl]tetrazole-5-carboxylate
CID 113365960
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 4-(2-hydroxyethyl)benzoate
CID 23020689
ethyl 4-(cyanomethyl)-2-methylbenzoate
CID 139721325

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-3-[4-(hydroxymethyl)phenyl]-1,6-dimethyl-4H-pyridine-2-carboxylate;propane?
The IUPAC name of ethyl 5-cyano-3-[4-(hydroxymethyl)phenyl]-1,6-dimethyl-4H-pyridine-2-carboxylate;propane (CID 143040441) is ethyl 5-cyano-3-[4-(hydroxymethyl)phenyl]-1,6-dimethyl-4H-pyridine-2-carboxylate;propane.
What is the SMILES notation for ethyl 5-cyano-3-[4-(hydroxymethyl)phenyl]-1,6-dimethyl-4H-pyridine-2-carboxylate;propane?
The canonical SMILES for ethyl 5-cyano-3-[4-(hydroxymethyl)phenyl]-1,6-dimethyl-4H-pyridine-2-carboxylate;propane is CCC.CCOC(=O)C1=C(c2ccc(CO)cc2)CC(C#N)=C(C)N1C.
What is the InChIKey of ethyl 5-cyano-3-[4-(hydroxymethyl)phenyl]-1,6-dimethyl-4H-pyridine-2-carboxylate;propane?
The InChIKey is ZYTIPCFFNPMLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3.C3H8/c1-4-23-18(22)17-16(9-15(10-19)12(2)20(17)3)14-7-5-13(11-21)6-8-14;1-3-2/h5-8,21H,4,9,11H2,1-3H3;3H2,1-2H3.
What are the key properties of ethyl 5-cyano-3-[4-(hydroxymethyl)phenyl]-1,6-dimethyl-4H-pyridine-2-carboxylate;propane?
ethyl 5-cyano-3-[4-(hydroxymethyl)phenyl]-1,6-dimethyl-4H-pyridine-2-carboxylate;propane has a molecular weight of 356.47 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-3-[4-(hydroxymethyl)phenyl]-1,6-dimethyl-4H-pyridine-2-carboxylate;propane is sourced from PubChem (CID 143040441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).