3-[3-[1-(ethylamino)-1-oxopropan-2-yl]oxy-6-methyl-2-pyridinyl]prop-2-enoic acid

C14H18N2O4 — CID 79169058

IUPAC3-[3-[1-(ethylamino)-1-oxopropan-2-yl]oxy-6-methyl-2-pyridinyl]prop-2-enoic acid
SMILESCCNC(=O)C(C)Oc1ccc(C)nc1C=CC(=O)O
InChIInChI=1S/C14H18N2O4/c1-4-15-14(19)10(3)20-12-7-5-9(2)16-11(12)6-8-13(17)18/h5-8,10H,4H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyXCDLHMJCKBRFEE-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.39
Rot. Bonds6

About 3-[3-[1-(ethylamino)-1-oxopropan-2-yl]oxy-6-methyl-2-pyridinyl]prop-2-enoic acid

3-[3-[1-(ethylamino)-1-oxopropan-2-yl]oxy-6-methyl-2-pyridinyl]prop-2-enoic acid (PubChem CID 79169058) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[3-[1-(ethylamino)-1-oxopropan-2-yl]oxy-6-methyl-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[1-(ethylamino)-1-oxopropan-2-yl]oxy-6-methyl-2-pyridinyl]prop-2-enoic acid
PubChem CID79169058
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-[3-[1-(ethylamino)-1-oxopropan-2-yl]oxy-6-methyl-2-pyridinyl]prop-2-enoic acid
SMILESCCNC(=O)C(C)Oc1ccc(C)nc1C=CC(=O)O
InChIInChI=1S/C14H18N2O4/c1-4-15-14(19)10(3)20-12-7-5-9(2)16-11(12)6-8-13(17)18/h5-8,10H,4H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyXCDLHMJCKBRFEE-UHFFFAOYSA-N
XLogP1.39
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxy-5-methylphenyl]prop-2-enoic acid
CID 77011446
(E)-3-[2-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
CID 43147727
N-ethyl-2-[[2-(ethylaminomethyl)-6-methyl-3-pyridinyl]oxy]propanamide
CID 79151205
N-ethyl-2-[[6-methyl-2-(methylaminomethyl)-3-pyridinyl]oxy]propanamide
CID 79151419
3-[3-chloro-4-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
CID 76914634
2-[[2-(2-aminoethyl)-6-methyl-3-pyridinyl]oxy]-N-ethylpropanamide
CID 79169410
N-ethyl-2-[[6-methyl-2-(propylaminomethyl)-3-pyridinyl]oxy]propanamide
CID 79150446
3-(6-methyl-3-pentoxy-2-pyridinyl)prop-2-enoic acid
CID 79169473
3-[6-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid
CID 79169478
2-[[2-[(cyclopropylamino)methyl]-6-methyl-3-pyridinyl]oxy]-N-ethylpropanamide
CID 79151015
(E)-3-[3-(2-fluoroethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid
CID 80693658
3-[3-(2-ethylsulfonylethoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid
CID 79169476

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(ethylamino)-1-oxopropan-2-yl]oxy-6-methyl-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[1-(ethylamino)-1-oxopropan-2-yl]oxy-6-methyl-2-pyridinyl]prop-2-enoic acid (CID 79169058) is 3-[3-[1-(ethylamino)-1-oxopropan-2-yl]oxy-6-methyl-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[1-(ethylamino)-1-oxopropan-2-yl]oxy-6-methyl-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[1-(ethylamino)-1-oxopropan-2-yl]oxy-6-methyl-2-pyridinyl]prop-2-enoic acid is CCNC(=O)C(C)Oc1ccc(C)nc1C=CC(=O)O.
What is the InChIKey of 3-[3-[1-(ethylamino)-1-oxopropan-2-yl]oxy-6-methyl-2-pyridinyl]prop-2-enoic acid?
The InChIKey is XCDLHMJCKBRFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-4-15-14(19)10(3)20-12-7-5-9(2)16-11(12)6-8-13(17)18/h5-8,10H,4H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 3-[3-[1-(ethylamino)-1-oxopropan-2-yl]oxy-6-methyl-2-pyridinyl]prop-2-enoic acid?
3-[3-[1-(ethylamino)-1-oxopropan-2-yl]oxy-6-methyl-2-pyridinyl]prop-2-enoic acid has a molecular weight of 278.31 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(ethylamino)-1-oxopropan-2-yl]oxy-6-methyl-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 79169058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).