ethyl 5-[[4-(3-methylbutyl)phenyl]methyl]pyridine-3-carboxylate

C20H25NO2 — CID 123673356

IUPACethyl 5-[[4-(3-methylbutyl)phenyl]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(Cc2ccc(CCC(C)C)cc2)c1
InChIInChI=1S/C20H25NO2/c1-4-23-20(22)19-12-18(13-21-14-19)11-17-9-7-16(8-10-17)6-5-15(2)3/h7-10,12-15H,4-6,11H2,1-3H3
InChIKeyUAWBHXKBMUSEPL-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.44
Rot. Bonds7

About ethyl 5-[[4-(3-methylbutyl)phenyl]methyl]pyridine-3-carboxylate

ethyl 5-[[4-(3-methylbutyl)phenyl]methyl]pyridine-3-carboxylate (PubChem CID 123673356) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is ethyl 5-[[4-(3-methylbutyl)phenyl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-(3-methylbutyl)phenyl]methyl]pyridine-3-carboxylate
PubChem CID123673356
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Nameethyl 5-[[4-(3-methylbutyl)phenyl]methyl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(Cc2ccc(CCC(C)C)cc2)c1
InChIInChI=1S/C20H25NO2/c1-4-23-20(22)19-12-18(13-21-14-19)11-17-9-7-16(8-10-17)6-5-15(2)3/h7-10,12-15H,4-6,11H2,1-3H3
InChIKeyUAWBHXKBMUSEPL-UHFFFAOYSA-N
XLogP4.44
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-[[4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate
CID 118212779
ethane;ethyl 5-ethylpyridine-3-carboxylate
CID 143600657
ethyl 5-(aminomethyl)pyridine-3-carboxylate;dihydrochloride
CID 140963506
ethyl 5-(chloromethyl)pyridine-3-carboxylate;hydrochloride
CID 70071930
ethyl 4-(3-hydroxybutyl)benzoate
CID 71663434
ethyl 5-[(5-chloro-2-hydroxyphenyl)methyl]pyridine-3-carboxylate
CID 59384245
ethyl 5-[[2,5-difluoro-4-[(2-oxo-1H-pyridin-3-yl)methyl]phenyl]methyl]pyridine-3-carboxylate
CID 118212882
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512
ethane;ethyl 5-cyanopyridine-3-carboxylate
CID 145385789
ethyl 5-hydrazinylpyridine-3-carboxylate
CID 112757253
4-amino-4-(5-ethoxycarbonyl-3-pyridinyl)butanoic acid
CID 165346080
ethyl 5-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)methyl]pyridine-3-carboxylate
CID 110457899

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-(3-methylbutyl)phenyl]methyl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[[4-(3-methylbutyl)phenyl]methyl]pyridine-3-carboxylate (CID 123673356) is ethyl 5-[[4-(3-methylbutyl)phenyl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[[4-(3-methylbutyl)phenyl]methyl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[[4-(3-methylbutyl)phenyl]methyl]pyridine-3-carboxylate is CCOC(=O)c1cncc(Cc2ccc(CCC(C)C)cc2)c1.
What is the InChIKey of ethyl 5-[[4-(3-methylbutyl)phenyl]methyl]pyridine-3-carboxylate?
The InChIKey is UAWBHXKBMUSEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-4-23-20(22)19-12-18(13-21-14-19)11-17-9-7-16(8-10-17)6-5-15(2)3/h7-10,12-15H,4-6,11H2,1-3H3.
What are the key properties of ethyl 5-[[4-(3-methylbutyl)phenyl]methyl]pyridine-3-carboxylate?
ethyl 5-[[4-(3-methylbutyl)phenyl]methyl]pyridine-3-carboxylate has a molecular weight of 311.43 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-(3-methylbutyl)phenyl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 123673356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).