ethane;N-[(1E,3Z)-4-(methylideneamino)buta-1,3-dienyl]acetamide

C9H16N2O — CID 143328533

IUPACethane;N-[(1E,3Z)-4-(methylideneamino)buta-1,3-dienyl]acetamide
SMILESC=N/C=C\C=C\NC(C)=O.CC
InChIInChI=1S/C7H10N2O.C2H6/c1-7(10)9-6-4-3-5-8-2;1-2/h3-6H,2H2,1H3,(H,9,10);1-2H3/b5-3-,6-4+;
InChIKeyGAVKNWCXNKMHDS-HQWJOSOMSA-N
MW168.24 g/mol
LogP1.88
Rot. Bonds3

About ethane;N-[(1E,3Z)-4-(methylideneamino)buta-1,3-dienyl]acetamide

ethane;N-[(1E,3Z)-4-(methylideneamino)buta-1,3-dienyl]acetamide (PubChem CID 143328533) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is ethane;N-[(1E,3Z)-4-(methylideneamino)buta-1,3-dienyl]acetamide.

Molecular Properties

Compound Nameethane;N-[(1E,3Z)-4-(methylideneamino)buta-1,3-dienyl]acetamide
PubChem CID143328533
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Nameethane;N-[(1E,3Z)-4-(methylideneamino)buta-1,3-dienyl]acetamide
SMILESC=N/C=C\C=C\NC(C)=O.CC
InChIInChI=1S/C7H10N2O.C2H6/c1-7(10)9-6-4-3-5-8-2;1-2/h3-6H,2H2,1H3,(H,9,10);1-2H3/b5-3-,6-4+;
InChIKeyGAVKNWCXNKMHDS-HQWJOSOMSA-N
XLogP1.88
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1E)-buta-1,3-dienyl]acetamide
CID 15836325
N-[(1Z)-buta-1,3-dienyl]acetamide
CID 15836324
N-buta-1,3-dienylacetamide
CID 54002309
(Z)-N-methyl-4-(methylideneamino)but-3-enamide
CID 90245697
(Z)-prop-1-en-1-amine;N-[(Z)-prop-1-enyl]acetamide
CID 91341676
1H-1,4-diazocin-2-one
CID 123509435
N-[(1E,3E)-hexa-1,3,5-trienyl]acetamide
CID 139637655
N-[(1Z)-buta-1,3-dienyl]acetamide;ethane
CID 141911313
N-[(1E,3Z)-hexa-1,3,5-trienyl]acetamide
CID 142112903
ethane;(3Z)-penta-1,3-diene;N-[(E)-prop-1-enyl]acetamide
CID 143137226
ethane;N-methylacetamide;molecular hydrogen;N-[(1Z,3Z)-penta-1,3-dienyl]methanimine
CID 143662794
ethane;1-methylidene-3-[(Z)-prop-1-enyl]urea
CID 144049950

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(1E,3Z)-4-(methylideneamino)buta-1,3-dienyl]acetamide?
The IUPAC name of ethane;N-[(1E,3Z)-4-(methylideneamino)buta-1,3-dienyl]acetamide (CID 143328533) is ethane;N-[(1E,3Z)-4-(methylideneamino)buta-1,3-dienyl]acetamide.
What is the SMILES notation for ethane;N-[(1E,3Z)-4-(methylideneamino)buta-1,3-dienyl]acetamide?
The canonical SMILES for ethane;N-[(1E,3Z)-4-(methylideneamino)buta-1,3-dienyl]acetamide is C=N/C=C\C=C\NC(C)=O.CC.
What is the InChIKey of ethane;N-[(1E,3Z)-4-(methylideneamino)buta-1,3-dienyl]acetamide?
The InChIKey is GAVKNWCXNKMHDS-HQWJOSOMSA-N. The full InChI is InChI=1S/C7H10N2O.C2H6/c1-7(10)9-6-4-3-5-8-2;1-2/h3-6H,2H2,1H3,(H,9,10);1-2H3/b5-3-,6-4+;.
What are the key properties of ethane;N-[(1E,3Z)-4-(methylideneamino)buta-1,3-dienyl]acetamide?
ethane;N-[(1E,3Z)-4-(methylideneamino)buta-1,3-dienyl]acetamide has a molecular weight of 168.24 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(1E,3Z)-4-(methylideneamino)buta-1,3-dienyl]acetamide is sourced from PubChem (CID 143328533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).