(E)-N',N'-bis(2-aminoacetyl)-N,N-diethylbut-2-enediamide

C12H20N4O4 — CID 18959792

IUPAC(E)-N',N'-bis(2-aminoacetyl)-N,N-diethylbut-2-enediamide
SMILESCCN(CC)C(=O)/C=C/C(=O)N(C(=O)CN)C(=O)CN
InChIInChI=1S/C12H20N4O4/c1-3-15(4-2)9(17)5-6-10(18)16(11(19)7-13)12(20)8-14/h5-6H,3-4,7-8,13-14H2,1-2H3/b6-5+
InChIKeyONSKHPWDLDTGBH-AATRIKPKSA-N
MW284.32 g/mol
LogP-1.79
Rot. Bonds6

About (E)-N',N'-bis(2-aminoacetyl)-N,N-diethylbut-2-enediamide

(E)-N',N'-bis(2-aminoacetyl)-N,N-diethylbut-2-enediamide (PubChem CID 18959792) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is (E)-N',N'-bis(2-aminoacetyl)-N,N-diethylbut-2-enediamide.

Molecular Properties

Compound Name(E)-N',N'-bis(2-aminoacetyl)-N,N-diethylbut-2-enediamide
PubChem CID18959792
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name(E)-N',N'-bis(2-aminoacetyl)-N,N-diethylbut-2-enediamide
SMILESCCN(CC)C(=O)/C=C/C(=O)N(C(=O)CN)C(=O)CN
InChIInChI=1S/C12H20N4O4/c1-3-15(4-2)9(17)5-6-10(18)16(11(19)7-13)12(20)8-14/h5-6H,3-4,7-8,13-14H2,1-2H3/b6-5+
InChIKeyONSKHPWDLDTGBH-AATRIKPKSA-N
XLogP-1.79
TPSA126.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 5-1.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (E)-N',N'-bis(2-aminoacetyl)-N,N-diethylbut-2-enediamide?
The IUPAC name of (E)-N',N'-bis(2-aminoacetyl)-N,N-diethylbut-2-enediamide (CID 18959792) is (E)-N',N'-bis(2-aminoacetyl)-N,N-diethylbut-2-enediamide.
What is the SMILES notation for (E)-N',N'-bis(2-aminoacetyl)-N,N-diethylbut-2-enediamide?
The canonical SMILES for (E)-N',N'-bis(2-aminoacetyl)-N,N-diethylbut-2-enediamide is CCN(CC)C(=O)/C=C/C(=O)N(C(=O)CN)C(=O)CN.
What is the InChIKey of (E)-N',N'-bis(2-aminoacetyl)-N,N-diethylbut-2-enediamide?
The InChIKey is ONSKHPWDLDTGBH-AATRIKPKSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-3-15(4-2)9(17)5-6-10(18)16(11(19)7-13)12(20)8-14/h5-6H,3-4,7-8,13-14H2,1-2H3/b6-5+.
What are the key properties of (E)-N',N'-bis(2-aminoacetyl)-N,N-diethylbut-2-enediamide?
(E)-N',N'-bis(2-aminoacetyl)-N,N-diethylbut-2-enediamide has a molecular weight of 284.32 g/mol, XLogP of -1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N',N'-bis(2-aminoacetyl)-N,N-diethylbut-2-enediamide is sourced from PubChem (CID 18959792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).