4-[2-[2-methoxyethyl(methyl)amino]ethylamino]-4-oxobut-2-enoic acid

C10H18N2O4 — CID 76950647

IUPAC4-[2-[2-methoxyethyl(methyl)amino]ethylamino]-4-oxobut-2-enoic acid
SMILESCOCCN(C)CCNC(=O)C=CC(=O)O
InChIInChI=1S/C10H18N2O4/c1-12(7-8-16-2)6-5-11-9(13)3-4-10(14)15/h3-4H,5-8H2,1-2H3,(H,11,13)(H,14,15)
InChIKeyTYQQFCQNIWWCCJ-UHFFFAOYSA-N
MW230.26 g/mol
LogP-0.68
Rot. Bonds8

About 4-[2-[2-methoxyethyl(methyl)amino]ethylamino]-4-oxobut-2-enoic acid

4-[2-[2-methoxyethyl(methyl)amino]ethylamino]-4-oxobut-2-enoic acid (PubChem CID 76950647) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is 4-[2-[2-methoxyethyl(methyl)amino]ethylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[2-[2-methoxyethyl(methyl)amino]ethylamino]-4-oxobut-2-enoic acid
PubChem CID76950647
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Name4-[2-[2-methoxyethyl(methyl)amino]ethylamino]-4-oxobut-2-enoic acid
SMILESCOCCN(C)CCNC(=O)C=CC(=O)O
InChIInChI=1S/C10H18N2O4/c1-12(7-8-16-2)6-5-11-9(13)3-4-10(14)15/h3-4H,5-8H2,1-2H3,(H,11,13)(H,14,15)
InChIKeyTYQQFCQNIWWCCJ-UHFFFAOYSA-N
XLogP-0.68
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-0.68
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

2-methoxy-N-[2-[2-methoxyethyl(methyl)amino]ethyl]propanamide
CID 115605846
tert-butyl N-[2-[2-methoxyethyl(methyl)amino]ethyl]carbamate
CID 65142937
2-[2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-2-oxoethoxy]acetic acid
CID 62842947
4-[2-[2-methoxyethyl(methyl)amino]ethylcarbamoylamino]butanoic acid
CID 55126918
4-[2-[2-methoxyethyl(methyl)amino]ethylcarbamoyl]benzoic acid
CID 62850824
2-[2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569874
N-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 72685712
2-chloro-N-[2-[2-methoxyethyl(methyl)amino]ethylcarbamoyl]acetamide
CID 62848521
3-[ethyl-[2-[2-methoxyethyl(methyl)amino]ethylcarbamoyl]amino]propanoic acid
CID 62851164
7-[2-[2-methoxyethyl(methyl)amino]ethylcarbamoylamino]heptanoic acid
CID 62850101
4-[[2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 129046478
2-[[(E)-4-(2-methoxyethylamino)-4-oxobut-2-enoyl]amino]acetic acid
CID 100926423

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-methoxyethyl(methyl)amino]ethylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[2-[2-methoxyethyl(methyl)amino]ethylamino]-4-oxobut-2-enoic acid (CID 76950647) is 4-[2-[2-methoxyethyl(methyl)amino]ethylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[2-[2-methoxyethyl(methyl)amino]ethylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[2-[2-methoxyethyl(methyl)amino]ethylamino]-4-oxobut-2-enoic acid is COCCN(C)CCNC(=O)C=CC(=O)O.
What is the InChIKey of 4-[2-[2-methoxyethyl(methyl)amino]ethylamino]-4-oxobut-2-enoic acid?
The InChIKey is TYQQFCQNIWWCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4/c1-12(7-8-16-2)6-5-11-9(13)3-4-10(14)15/h3-4H,5-8H2,1-2H3,(H,11,13)(H,14,15).
What are the key properties of 4-[2-[2-methoxyethyl(methyl)amino]ethylamino]-4-oxobut-2-enoic acid?
4-[2-[2-methoxyethyl(methyl)amino]ethylamino]-4-oxobut-2-enoic acid has a molecular weight of 230.26 g/mol, XLogP of -0.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-methoxyethyl(methyl)amino]ethylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76950647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).