3-[[(Z)-4-aminobut-3-en-2-ylidene]amino]propanamide;ethane;molecular hydrogen

C9H21N3O — CID 153364428

IUPAC3-[[(Z)-4-aminobut-3-en-2-ylidene]amino]propanamide;ethane;molecular hydrogen
SMILESCC.CC(/C=C\N)=N\CCC(N)=O.[H][H]
InChIInChI=1S/C7H13N3O.C2H6.H2/c1-6(2-4-8)10-5-3-7(9)11;1-2;/h2,4H,3,5,8H2,1H3,(H2,9,11);1-2H3;1H/b4-2-,10-6+;;
InChIKeyOOGYVNNWPFEART-GDDJLYHMSA-N
MW187.29 g/mol
LogP1.07
Rot. Bonds4

About 3-[[(Z)-4-aminobut-3-en-2-ylidene]amino]propanamide;ethane;molecular hydrogen

3-[[(Z)-4-aminobut-3-en-2-ylidene]amino]propanamide;ethane;molecular hydrogen (PubChem CID 153364428) has the molecular formula C9H21N3O and a molecular weight of 187.29 g/mol. Its IUPAC name is 3-[[(Z)-4-aminobut-3-en-2-ylidene]amino]propanamide;ethane;molecular hydrogen.

Molecular Properties

Compound Name3-[[(Z)-4-aminobut-3-en-2-ylidene]amino]propanamide;ethane;molecular hydrogen
PubChem CID153364428
Molecular FormulaC9H21N3O
Molecular Weight187.29 g/mol
Exact Mass187.17
IUPAC Name3-[[(Z)-4-aminobut-3-en-2-ylidene]amino]propanamide;ethane;molecular hydrogen
SMILESCC.CC(/C=C\N)=N\CCC(N)=O.[H][H]
InChIInChI=1S/C7H13N3O.C2H6.H2/c1-6(2-4-8)10-5-3-7(9)11;1-2;/h2,4H,3,5,8H2,1H3,(H2,9,11);1-2H3;1H/b4-2-,10-6+;;
InChIKeyOOGYVNNWPFEART-GDDJLYHMSA-N
XLogP1.07
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-Prop-1-enyliminobut-3-enamide
CID 123776340
2-[(Z)-prop-1-enyl]iminobut-3-enamide
CID 126625134
4-Amino-2-ethyliminobut-3-enamide
CID 147426933
Ethane;2-ethenyliminobut-3-enamide;molecular hydrogen
CID 153400575
(Z)-4-amino-2-propan-2-yliminobut-3-enamide;molecular hydrogen
CID 168936153
4-amino-2-butan-2-ylimino-N,N-dimethylbut-3-enamide
CID 174114278
3-[[(Z)-4-aminobut-3-en-2-ylidene]amino]propanamide
CID 153364429
2-Ethenyliminobut-3-enamide
CID 153400576
(Z)-4-amino-2-propan-2-yliminobut-3-enamide
CID 168936154
(Z)-4-amino-2-ethyliminobut-3-enamide
CID 169160518
(Z)-4-amino-2-methyliminobut-3-enamide
CID 171558119

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-4-aminobut-3-en-2-ylidene]amino]propanamide;ethane;molecular hydrogen?
The IUPAC name of 3-[[(Z)-4-aminobut-3-en-2-ylidene]amino]propanamide;ethane;molecular hydrogen (CID 153364428) is 3-[[(Z)-4-aminobut-3-en-2-ylidene]amino]propanamide;ethane;molecular hydrogen.
What is the SMILES notation for 3-[[(Z)-4-aminobut-3-en-2-ylidene]amino]propanamide;ethane;molecular hydrogen?
The canonical SMILES for 3-[[(Z)-4-aminobut-3-en-2-ylidene]amino]propanamide;ethane;molecular hydrogen is CC.CC(/C=C\N)=N\CCC(N)=O.[H][H].
What is the InChIKey of 3-[[(Z)-4-aminobut-3-en-2-ylidene]amino]propanamide;ethane;molecular hydrogen?
The InChIKey is OOGYVNNWPFEART-GDDJLYHMSA-N. The full InChI is InChI=1S/C7H13N3O.C2H6.H2/c1-6(2-4-8)10-5-3-7(9)11;1-2;/h2,4H,3,5,8H2,1H3,(H2,9,11);1-2H3;1H/b4-2-,10-6+;;.
What are the key properties of 3-[[(Z)-4-aminobut-3-en-2-ylidene]amino]propanamide;ethane;molecular hydrogen?
3-[[(Z)-4-aminobut-3-en-2-ylidene]amino]propanamide;ethane;molecular hydrogen has a molecular weight of 187.29 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-4-aminobut-3-en-2-ylidene]amino]propanamide;ethane;molecular hydrogen is sourced from PubChem (CID 153364428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).