4-[1-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoic acid

C14H17NO5 — CID 61172423

IUPAC4-[1-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoic acid
SMILESCOc1ccc(C(C)NC(=O)C=CC(=O)O)cc1OC
InChIInChI=1S/C14H17NO5/c1-9(15-13(16)6-7-14(17)18)10-4-5-11(19-2)12(8-10)20-3/h4-9H,1-3H3,(H,15,16)(H,17,18)
InChIKeyBYPOWXKKMGLLHH-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.52
Rot. Bonds6

About 4-[1-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoic acid

4-[1-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoic acid (PubChem CID 61172423) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 4-[1-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[1-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoic acid
PubChem CID61172423
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name4-[1-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoic acid
SMILESCOc1ccc(C(C)NC(=O)C=CC(=O)O)cc1OC
InChIInChI=1S/C14H17NO5/c1-9(15-13(16)6-7-14(17)18)10-4-5-11(19-2)12(8-10)20-3/h4-9H,1-3H3,(H,15,16)(H,17,18)
InChIKeyBYPOWXKKMGLLHH-UHFFFAOYSA-N
XLogP1.52
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.52
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

(E)-3-(3,4-dimethoxyphenyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 92674332
(E)-3-(2,6-dimethoxyphenyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 28560821
(E)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-4-oxobut-2-enoic acid
CID 81359774
(E)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 92646063
(E)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 92672766
(E)-3-(2-chlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 17329451
(E)-3-(2-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 30381442
N'-[1-(3,4-dimethoxyphenyl)ethyl]-N-(1-phenylethyl)oxamide
CID 108507825
(E)-N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 8962900
(E)-4-[[2-[[2-[1-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid
CID 170337744
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-ethylbutanamide
CID 17329435
(E)-N-[1-(4-cyclopentyloxy-3-methoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 55745702

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[1-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoic acid (CID 61172423) is 4-[1-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[1-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[1-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoic acid is COc1ccc(C(C)NC(=O)C=CC(=O)O)cc1OC.
What is the InChIKey of 4-[1-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is BYPOWXKKMGLLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-9(15-13(16)6-7-14(17)18)10-4-5-11(19-2)12(8-10)20-3/h4-9H,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-[1-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoic acid?
4-[1-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 279.29 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dimethoxyphenyl)ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 61172423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).