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

C14H27N3O3 — CID 76886080

IUPAC4-[bis[3-(dimethylamino)propyl]amino]-4-oxobut-2-enoic acid
SMILESCN(C)CCCN(CCCN(C)C)C(=O)C=CC(=O)O
InChIInChI=1S/C14H27N3O3/c1-15(2)9-5-11-17(12-6-10-16(3)4)13(18)7-8-14(19)20/h7-8H,5-6,9-12H2,1-4H3,(H,19,20)
InChIKeyUVUSSQKVLDMQCN-UHFFFAOYSA-N
MW285.39 g/mol
LogP0.36
Rot. Bonds10

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

4-[bis[3-(dimethylamino)propyl]amino]-4-oxobut-2-enoic acid (PubChem CID 76886080) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-[bis[3-(dimethylamino)propyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[bis[3-(dimethylamino)propyl]amino]-4-oxobut-2-enoic acid
PubChem CID76886080
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Name4-[bis[3-(dimethylamino)propyl]amino]-4-oxobut-2-enoic acid
SMILESCN(C)CCCN(CCCN(C)C)C(=O)C=CC(=O)O
InChIInChI=1S/C14H27N3O3/c1-15(2)9-5-11-17(12-6-10-16(3)4)13(18)7-8-14(19)20/h7-8H,5-6,9-12H2,1-4H3,(H,19,20)
InChIKeyUVUSSQKVLDMQCN-UHFFFAOYSA-N
XLogP0.36
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(dimethylamino)propyl-methylamino]-4-oxobut-2-enoic acid
CID 77017356
(Z)-4-(dioctadecylamino)-4-oxobut-2-enoic acid
CID 88519286
(Z)-4-[decyl(2-hydroxyethyl)amino]-4-oxobut-2-enoic acid
CID 18527110
(E)-4-[bis(3-methylbutyl)amino]-4-oxobut-2-enoic acid
CID 54874958
(E)-4-[3-(dimethylamino)propyl-methylamino]but-2-enoic acid
CID 63693869
3-[3-(dimethylamino)propyl-[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 82325965
(E)-N,N,N',N'-tetrahexylbut-2-enediamide
CID 91739801
(E)-4-[bis[2-[(E)-3-carboxyprop-2-enoyl]oxyethyl]amino]-4-oxobut-2-enoic acid
CID 142491947
12-(dimethylamino)dodec-2-enoic acid
CID 91299385
(E)-4-[2-(dimethylamino)ethyl-(pyridin-3-ylmethyl)amino]-4-oxobut-2-enoic acid
CID 60951962
N',N'-bis[3-(dimethylamino)propyl]pentanediamide
CID 141463715
zinc;(E)-but-2-enedioic acid;bis(2-(dimethylamino)acetate)
CID 161312913

Frequently Asked Questions

What is the IUPAC name of 4-[bis[3-(dimethylamino)propyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[bis[3-(dimethylamino)propyl]amino]-4-oxobut-2-enoic acid (CID 76886080) is 4-[bis[3-(dimethylamino)propyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[bis[3-(dimethylamino)propyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[bis[3-(dimethylamino)propyl]amino]-4-oxobut-2-enoic acid is CN(C)CCCN(CCCN(C)C)C(=O)C=CC(=O)O.
What is the InChIKey of 4-[bis[3-(dimethylamino)propyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is UVUSSQKVLDMQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-15(2)9-5-11-17(12-6-10-16(3)4)13(18)7-8-14(19)20/h7-8H,5-6,9-12H2,1-4H3,(H,19,20).
What are the key properties of 4-[bis[3-(dimethylamino)propyl]amino]-4-oxobut-2-enoic acid?
4-[bis[3-(dimethylamino)propyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 285.39 g/mol, XLogP of 0.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[3-(dimethylamino)propyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76886080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).