(Z)-4-[2-(3-methoxyphenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

C15H19NO4 — CID 107846613

IUPAC(Z)-4-[2-(3-methoxyphenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOc1cccc(CCNC(=O)/C(C)=C(/C)C(=O)O)c1
InChIInChI=1S/C15H19NO4/c1-10(11(2)15(18)19)14(17)16-8-7-12-5-4-6-13(9-12)20-3/h4-6,9H,7-8H2,1-3H3,(H,16,17)(H,18,19)/b11-10-
InChIKeyKXDAKMQNCNTAPP-KHPPLWFESA-N
MW277.32 g/mol
LogP1.77
Rot. Bonds6

About (Z)-4-[2-(3-methoxyphenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

(Z)-4-[2-(3-methoxyphenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 107846613) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (Z)-4-[2-(3-methoxyphenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[2-(3-methoxyphenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID107846613
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(Z)-4-[2-(3-methoxyphenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOc1cccc(CCNC(=O)/C(C)=C(/C)C(=O)O)c1
InChIInChI=1S/C15H19NO4/c1-10(11(2)15(18)19)14(17)16-8-7-12-5-4-6-13(9-12)20-3/h4-6,9H,7-8H2,1-3H3,(H,16,17)(H,18,19)/b11-10-
InChIKeyKXDAKMQNCNTAPP-KHPPLWFESA-N
XLogP1.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-4-[2-(3-methoxyphenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid with MolForge

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Related Compounds

N-[2-(3-methoxyphenyl)ethyl]-2-oxopropanamide
CID 110478240
2,3-dimethyl-4-[2-(3-methylphenyl)ethylamino]-4-oxobut-2-enoic acid
CID 76992295
N-[2-(3-methoxyphenyl)ethyl]-N'-phenyloxamide
CID 44892117
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(3-methoxyphenyl)ethyl]oxamide
CID 108985428
phenyl N-[2-(3-methoxyphenyl)ethyl]carbamate
CID 110755565
N-[2-(3-methoxyphenyl)ethyl]-N'-prop-2-enyloxamide
CID 44995985
2-hydroxy-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 94681482
2-amino-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 22690352
4-[2-(3-methoxyphenyl)ethylamino]-4-oxobutanoic acid;hydrochloride
CID 170649983
N'-(2,6-difluorophenyl)-N-[2-(3-methoxyphenyl)ethyl]oxamide
CID 108985510
N'-benzyl-N-[2-(3-methoxyphenyl)ethyl]-N'-phenyloxamide
CID 108985483
N-[2-[2-(3-methoxyphenyl)ethylamino]ethyl]acetamide
CID 107852146

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2-(3-methoxyphenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[2-(3-methoxyphenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 107846613) is (Z)-4-[2-(3-methoxyphenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[2-(3-methoxyphenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[2-(3-methoxyphenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is COc1cccc(CCNC(=O)/C(C)=C(/C)C(=O)O)c1.
What is the InChIKey of (Z)-4-[2-(3-methoxyphenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is KXDAKMQNCNTAPP-KHPPLWFESA-N. The full InChI is InChI=1S/C15H19NO4/c1-10(11(2)15(18)19)14(17)16-8-7-12-5-4-6-13(9-12)20-3/h4-6,9H,7-8H2,1-3H3,(H,16,17)(H,18,19)/b11-10-.
What are the key properties of (Z)-4-[2-(3-methoxyphenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
(Z)-4-[2-(3-methoxyphenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2-(3-methoxyphenyl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 107846613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).