4-[3-(diethylamino)propylamino]-4-oxobut-2-enoic acid

C11H20N2O3 — CID 2731947

IUPAC4-[3-(diethylamino)propylamino]-4-oxobut-2-enoic acid
SMILESCCN(CC)CCCNC(=O)C=CC(=O)O
InChIInChI=1S/C11H20N2O3/c1-3-13(4-2)9-5-8-12-10(14)6-7-11(15)16/h6-7H,3-5,8-9H2,1-2H3,(H,12,14)(H,15,16)
InChIKeySNAWIFGTVBOMDL-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.48
Rot. Bonds8

About 4-[3-(diethylamino)propylamino]-4-oxobut-2-enoic acid

4-[3-(diethylamino)propylamino]-4-oxobut-2-enoic acid (PubChem CID 2731947) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-[3-(diethylamino)propylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[3-(diethylamino)propylamino]-4-oxobut-2-enoic acid
PubChem CID2731947
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name4-[3-(diethylamino)propylamino]-4-oxobut-2-enoic acid
SMILESCCN(CC)CCCNC(=O)C=CC(=O)O
InChIInChI=1S/C11H20N2O3/c1-3-13(4-2)9-5-8-12-10(14)6-7-11(15)16/h6-7H,3-5,8-9H2,1-2H3,(H,12,14)(H,15,16)
InChIKeySNAWIFGTVBOMDL-UHFFFAOYSA-N
XLogP0.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(diethylamino)propylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[3-(diethylamino)propylamino]-4-oxobut-2-enoic acid (CID 2731947) is 4-[3-(diethylamino)propylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[3-(diethylamino)propylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[3-(diethylamino)propylamino]-4-oxobut-2-enoic acid is CCN(CC)CCCNC(=O)C=CC(=O)O.
What is the InChIKey of 4-[3-(diethylamino)propylamino]-4-oxobut-2-enoic acid?
The InChIKey is SNAWIFGTVBOMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-3-13(4-2)9-5-8-12-10(14)6-7-11(15)16/h6-7H,3-5,8-9H2,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 4-[3-(diethylamino)propylamino]-4-oxobut-2-enoic acid?
4-[3-(diethylamino)propylamino]-4-oxobut-2-enoic acid has a molecular weight of 228.29 g/mol, XLogP of 0.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(diethylamino)propylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 2731947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).