4-[3-(dimethylamino)propyl-methylamino]-4-oxobut-2-enoic acid

C10H18N2O3 — CID 77017356

IUPAC4-[3-(dimethylamino)propyl-methylamino]-4-oxobut-2-enoic acid
SMILESCN(C)CCCN(C)C(=O)C=CC(=O)O
InChIInChI=1S/C10H18N2O3/c1-11(2)7-4-8-12(3)9(13)5-6-10(14)15/h5-6H,4,7-8H2,1-3H3,(H,14,15)
InChIKeyXICQPMTUMBBVLF-UHFFFAOYSA-N
MW214.27 g/mol
LogP0.04
Rot. Bonds6

About 4-[3-(dimethylamino)propyl-methylamino]-4-oxobut-2-enoic acid

4-[3-(dimethylamino)propyl-methylamino]-4-oxobut-2-enoic acid (PubChem CID 77017356) has the molecular formula C10H18N2O3 and a molecular weight of 214.27 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propyl-methylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[3-(dimethylamino)propyl-methylamino]-4-oxobut-2-enoic acid
PubChem CID77017356
Molecular FormulaC10H18N2O3
Molecular Weight214.27 g/mol
Exact Mass214.13
IUPAC Name4-[3-(dimethylamino)propyl-methylamino]-4-oxobut-2-enoic acid
SMILESCN(C)CCCN(C)C(=O)C=CC(=O)O
InChIInChI=1S/C10H18N2O3/c1-11(2)7-4-8-12(3)9(13)5-6-10(14)15/h5-6H,4,7-8H2,1-3H3,(H,14,15)
InChIKeyXICQPMTUMBBVLF-UHFFFAOYSA-N
XLogP0.04
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[bis[3-(dimethylamino)propyl]amino]-4-oxobut-2-enoic acid
CID 76886080
N-[3-(dimethylamino)propyl]-N-methylprop-2-enamide;hydrazine
CID 162091587
(E)-4-[3-(dimethylamino)propyl-methylamino]but-2-enoic acid
CID 63693869
(E)-4-[(2-amino-2-oxoethyl)-methylamino]-4-oxobut-2-enoic acid
CID 43529147
12-(dimethylamino)dodec-2-enoic acid
CID 91299385
(E)-4-[2-(4-ethylphenyl)ethyl-methylamino]-4-oxobut-2-enoic acid
CID 115177305
(E)-4-[methyl-[2-(4-methylphenyl)ethyl]amino]-4-oxobut-2-enoic acid
CID 115177304
N-methyl-N-[3-[methyl(prop-2-enoyl)amino]propyl]prop-2-enamide
CID 59017028
4-[[(E)-but-2-enoyl]-methylamino]butanoic acid
CID 43151833
(E)-4-[methyl(2-phenoxyethyl)amino]-4-oxobut-2-enoic acid
CID 54874915
(Z)-N'-hexyl-N'-methylbut-2-enediamide
CID 87339309
(Z)-N-(3-aminopropyl)-N-methylbut-2-enamide
CID 143271127

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propyl-methylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[3-(dimethylamino)propyl-methylamino]-4-oxobut-2-enoic acid (CID 77017356) is 4-[3-(dimethylamino)propyl-methylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[3-(dimethylamino)propyl-methylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[3-(dimethylamino)propyl-methylamino]-4-oxobut-2-enoic acid is CN(C)CCCN(C)C(=O)C=CC(=O)O.
What is the InChIKey of 4-[3-(dimethylamino)propyl-methylamino]-4-oxobut-2-enoic acid?
The InChIKey is XICQPMTUMBBVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-11(2)7-4-8-12(3)9(13)5-6-10(14)15/h5-6H,4,7-8H2,1-3H3,(H,14,15).
What are the key properties of 4-[3-(dimethylamino)propyl-methylamino]-4-oxobut-2-enoic acid?
4-[3-(dimethylamino)propyl-methylamino]-4-oxobut-2-enoic acid has a molecular weight of 214.27 g/mol, XLogP of 0.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propyl-methylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 77017356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).