N-(ethylideneamino)methanamine;(Z)-4-(methylamino)-2-[2-(methylamino)-2-oxoethyl]-4-oxobut-2-enoic acid

C11H20N4O4 — CID 158090866

IUPACN-(ethylideneamino)methanamine;(Z)-4-(methylamino)-2-[2-(methylamino)-2-oxoethyl]-4-oxobut-2-enoic acid
SMILESCC=NNC.CNC(=O)/C=C(/CC(=O)NC)C(=O)O
InChIInChI=1S/C8H12N2O4.C3H8N2/c1-9-6(11)3-5(8(13)14)4-7(12)10-2;1-3-5-4-2/h3H,4H2,1-2H3,(H,9,11)(H,10,12)(H,13,14);3-4H,1-2H3/b5-3-;
InChIKeyFOBUINSMEIQHJW-FBZPGIPVSA-N
MW272.31 g/mol
LogP-0.91
Rot. Bonds5

About N-(ethylideneamino)methanamine;(Z)-4-(methylamino)-2-[2-(methylamino)-2-oxoethyl]-4-oxobut-2-enoic acid

N-(ethylideneamino)methanamine;(Z)-4-(methylamino)-2-[2-(methylamino)-2-oxoethyl]-4-oxobut-2-enoic acid (PubChem CID 158090866) has the molecular formula C11H20N4O4 and a molecular weight of 272.31 g/mol. Its IUPAC name is N-(ethylideneamino)methanamine;(Z)-4-(methylamino)-2-[2-(methylamino)-2-oxoethyl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound NameN-(ethylideneamino)methanamine;(Z)-4-(methylamino)-2-[2-(methylamino)-2-oxoethyl]-4-oxobut-2-enoic acid
PubChem CID158090866
Molecular FormulaC11H20N4O4
Molecular Weight272.31 g/mol
Exact Mass272.15
IUPAC NameN-(ethylideneamino)methanamine;(Z)-4-(methylamino)-2-[2-(methylamino)-2-oxoethyl]-4-oxobut-2-enoic acid
SMILESCC=NNC.CNC(=O)/C=C(/CC(=O)NC)C(=O)O
InChIInChI=1S/C8H12N2O4.C3H8N2/c1-9-6(11)3-5(8(13)14)4-7(12)10-2;1-3-5-4-2/h3H,4H2,1-2H3,(H,9,11)(H,10,12)(H,13,14);3-4H,1-2H3/b5-3-;
InChIKeyFOBUINSMEIQHJW-FBZPGIPVSA-N
XLogP-0.91
TPSA119.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 5-0.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(2-amino-2-oxoethyl)-4-(methylamino)-4-oxobut-2-enoic acid
CID 90290384
(Z)-4-amino-2-[2-(methylamino)-2-oxoethyl]-4-oxobut-2-enoic acid
CID 152916197
N,N'-dimethylheptanediamide
CID 15166696
6-(methylamino)-6-oxohexanoic acid;pentanedioic acid
CID 175448112
6-(methylamino)-2,6-dioxohexanoic acid
CID 123522335
(2Z)-2-[2-(hydroxyamino)-2-oxoethylidene]butanedioic acid
CID 163903254
(2Z)-2-(methanethioylhydrazinylidene)-N-methylacetamide
CID 170023364
CID 59900877
CID 59900877
tris(2-hydroxy-N,N,N'-trimethylbut-2-enediamide);iron
CID 152932850
(E)-2-ethylbut-2-enoic acid;hydrate
CID 162318068
(E)-3-fluoro-N-methylbut-2-enamide
CID 118189831
N-methylnonadecanamide
CID 2724821

Frequently Asked Questions

What is the IUPAC name of N-(ethylideneamino)methanamine;(Z)-4-(methylamino)-2-[2-(methylamino)-2-oxoethyl]-4-oxobut-2-enoic acid?
The IUPAC name of N-(ethylideneamino)methanamine;(Z)-4-(methylamino)-2-[2-(methylamino)-2-oxoethyl]-4-oxobut-2-enoic acid (CID 158090866) is N-(ethylideneamino)methanamine;(Z)-4-(methylamino)-2-[2-(methylamino)-2-oxoethyl]-4-oxobut-2-enoic acid.
What is the SMILES notation for N-(ethylideneamino)methanamine;(Z)-4-(methylamino)-2-[2-(methylamino)-2-oxoethyl]-4-oxobut-2-enoic acid?
The canonical SMILES for N-(ethylideneamino)methanamine;(Z)-4-(methylamino)-2-[2-(methylamino)-2-oxoethyl]-4-oxobut-2-enoic acid is CC=NNC.CNC(=O)/C=C(/CC(=O)NC)C(=O)O.
What is the InChIKey of N-(ethylideneamino)methanamine;(Z)-4-(methylamino)-2-[2-(methylamino)-2-oxoethyl]-4-oxobut-2-enoic acid?
The InChIKey is FOBUINSMEIQHJW-FBZPGIPVSA-N. The full InChI is InChI=1S/C8H12N2O4.C3H8N2/c1-9-6(11)3-5(8(13)14)4-7(12)10-2;1-3-5-4-2/h3H,4H2,1-2H3,(H,9,11)(H,10,12)(H,13,14);3-4H,1-2H3/b5-3-;.
What are the key properties of N-(ethylideneamino)methanamine;(Z)-4-(methylamino)-2-[2-(methylamino)-2-oxoethyl]-4-oxobut-2-enoic acid?
N-(ethylideneamino)methanamine;(Z)-4-(methylamino)-2-[2-(methylamino)-2-oxoethyl]-4-oxobut-2-enoic acid has a molecular weight of 272.31 g/mol, XLogP of -0.91, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(ethylideneamino)methanamine;(Z)-4-(methylamino)-2-[2-(methylamino)-2-oxoethyl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 158090866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).