2-[bis(2-hydroxyethyl)amino]but-2-enediamide

C8H15N3O4 — CID 91004465

IUPAC2-[bis(2-hydroxyethyl)amino]but-2-enediamide
SMILESNC(=O)C=C(C(N)=O)N(CCO)CCO
InChIInChI=1S/C8H15N3O4/c9-7(14)5-6(8(10)15)11(1-3-12)2-4-13/h5,12-13H,1-4H2,(H2,9,14)(H2,10,15)
InChIKeyGWNSSCLLRWVHCQ-UHFFFAOYSA-N
MW217.22 g/mol
LogP-2.87
Rot. Bonds7

About 2-[bis(2-hydroxyethyl)amino]but-2-enediamide

2-[bis(2-hydroxyethyl)amino]but-2-enediamide (PubChem CID 91004465) has the molecular formula C8H15N3O4 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]but-2-enediamide.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]but-2-enediamide
PubChem CID91004465
Molecular FormulaC8H15N3O4
Molecular Weight217.22 g/mol
Exact Mass217.11
IUPAC Name2-[bis(2-hydroxyethyl)amino]but-2-enediamide
SMILESNC(=O)C=C(C(N)=O)N(CCO)CCO
InChIInChI=1S/C8H15N3O4/c9-7(14)5-6(8(10)15)11(1-3-12)2-4-13/h5,12-13H,1-4H2,(H2,9,14)(H2,10,15)
InChIKeyGWNSSCLLRWVHCQ-UHFFFAOYSA-N
XLogP-2.87
TPSA129.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-2.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]but-2-enediamide?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]but-2-enediamide (CID 91004465) is 2-[bis(2-hydroxyethyl)amino]but-2-enediamide.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]but-2-enediamide?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]but-2-enediamide is NC(=O)C=C(C(N)=O)N(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]but-2-enediamide?
The InChIKey is GWNSSCLLRWVHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O4/c9-7(14)5-6(8(10)15)11(1-3-12)2-4-13/h5,12-13H,1-4H2,(H2,9,14)(H2,10,15).
What are the key properties of 2-[bis(2-hydroxyethyl)amino]but-2-enediamide?
2-[bis(2-hydroxyethyl)amino]but-2-enediamide has a molecular weight of 217.22 g/mol, XLogP of -2.87, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]but-2-enediamide is sourced from PubChem (CID 91004465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).