3-butoxy-N-(3-ethylhexyl)-4-oxopyran-2-carboxamide

C18H29NO4 — CID 89390567

IUPAC3-butoxy-N-(3-ethylhexyl)-4-oxopyran-2-carboxamide
SMILESCCCCOc1c(C(=O)NCCC(CC)CCC)occc1=O
InChIInChI=1S/C18H29NO4/c1-4-7-12-22-16-15(20)10-13-23-17(16)18(21)19-11-9-14(6-3)8-5-2/h10,13-14H,4-9,11-12H2,1-3H3,(H,19,21)
InChIKeyNXOKPUOHBJRUSJ-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.76
Rot. Bonds11

About 3-butoxy-N-(3-ethylhexyl)-4-oxopyran-2-carboxamide

3-butoxy-N-(3-ethylhexyl)-4-oxopyran-2-carboxamide (PubChem CID 89390567) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is 3-butoxy-N-(3-ethylhexyl)-4-oxopyran-2-carboxamide.

Molecular Properties

Compound Name3-butoxy-N-(3-ethylhexyl)-4-oxopyran-2-carboxamide
PubChem CID89390567
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name3-butoxy-N-(3-ethylhexyl)-4-oxopyran-2-carboxamide
SMILESCCCCOc1c(C(=O)NCCC(CC)CCC)occc1=O
InChIInChI=1S/C18H29NO4/c1-4-7-12-22-16-15(20)10-13-23-17(16)18(21)19-11-9-14(6-3)8-5-2/h10,13-14H,4-9,11-12H2,1-3H3,(H,19,21)
InChIKeyNXOKPUOHBJRUSJ-UHFFFAOYSA-N
XLogP3.76
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-butoxy-N-[7-[(3-butoxy-4-oxopyran-2-carbonyl)amino]-4-[[(3-butoxy-4-oxopyran-2-carbonyl)amino]methyl]-6-methylheptyl]-4-oxopyran-2-carboxamide
CID 88560118
N-(3-amino-3-methylpentyl)-3-butoxy-6-methyl-4-oxopyran-2-carboxamide
CID 89080852
6-(aminomethyl)-N-(3-amino-3-methylpentyl)-3-butoxy-4-oxopyran-2-carboxamide
CID 89080859
3-butoxy-2-N-[2-[[1-[(3-butoxy-4-oxopyran-2-carbonyl)amino]-3-methylpentan-3-yl]amino]ethyl]-4-oxopyran-2,6-dicarboxamide
CID 89080893
N-[3-(2-aminoethylamino)-3-methylbutyl]-3-butoxy-4-oxopyran-2-carboxamide
CID 89080895
N-[3-(2-aminoethylamino)-3-methylpentyl]-3-butoxy-4-oxopyran-2-carboxamide
CID 89080896
N-(3-amino-3-methylpentyl)-3-butoxy-4-oxopyran-2-carboxamide
CID 89080904
N-(2-amino-2-ethylpentyl)-3-hydroxy-4-oxopyran-2-carboxamide
CID 89390545
N-isopentyl-5-methoxy-4-oxo-4H-pyran-2-carboxamide
CID 45537839
5-methoxy-N-octyl-4-oxo-4H-pyran-2-carboxamide
CID 45537881
N-(cyclohexylmethyl)-5-methoxy-4-oxo-4H-pyran-2-carboxamide
CID 45537882
5-hydroxy-N-[2-(1-isobutylpiperidin-3-yl)ethyl]-4-oxo-4H-pyran-2-carboxamide
CID 56706311

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-(3-ethylhexyl)-4-oxopyran-2-carboxamide?
The IUPAC name of 3-butoxy-N-(3-ethylhexyl)-4-oxopyran-2-carboxamide (CID 89390567) is 3-butoxy-N-(3-ethylhexyl)-4-oxopyran-2-carboxamide.
What is the SMILES notation for 3-butoxy-N-(3-ethylhexyl)-4-oxopyran-2-carboxamide?
The canonical SMILES for 3-butoxy-N-(3-ethylhexyl)-4-oxopyran-2-carboxamide is CCCCOc1c(C(=O)NCCC(CC)CCC)occc1=O.
What is the InChIKey of 3-butoxy-N-(3-ethylhexyl)-4-oxopyran-2-carboxamide?
The InChIKey is NXOKPUOHBJRUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-4-7-12-22-16-15(20)10-13-23-17(16)18(21)19-11-9-14(6-3)8-5-2/h10,13-14H,4-9,11-12H2,1-3H3,(H,19,21).
What are the key properties of 3-butoxy-N-(3-ethylhexyl)-4-oxopyran-2-carboxamide?
3-butoxy-N-(3-ethylhexyl)-4-oxopyran-2-carboxamide has a molecular weight of 323.43 g/mol, XLogP of 3.76, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-(3-ethylhexyl)-4-oxopyran-2-carboxamide is sourced from PubChem (CID 89390567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).