N-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]propanamide

C9H14N2O — CID 142817717

IUPACN-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]propanamide
SMILESC=C/C(=C\N=C)CNC(=O)CC
InChIInChI=1S/C9H14N2O/c1-4-8(6-10-3)7-11-9(12)5-2/h4,6H,1,3,5,7H2,2H3,(H,11,12)/b8-6+
InChIKeyCTLPYVAXIXVFFC-SOFGYWHQSA-N
MW166.22 g/mol
LogP1.28
Rot. Bonds5

About N-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]propanamide

N-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]propanamide (PubChem CID 142817717) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is N-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]propanamide.

Molecular Properties

Compound NameN-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]propanamide
PubChem CID142817717
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC NameN-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]propanamide
SMILESC=C/C(=C\N=C)CNC(=O)CC
InChIInChI=1S/C9H14N2O/c1-4-8(6-10-3)7-11-9(12)5-2/h4,6H,1,3,5,7H2,2H3,(H,11,12)/b8-6+
InChIKeyCTLPYVAXIXVFFC-SOFGYWHQSA-N
XLogP1.28
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.28
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

(Z)-N-[3-[ethyl(methyl)amino]propyl]-4-(methylideneamino)but-3-enamide
CID 90245678
(Z)-N,2-dimethyl-4-(methylideneamino)but-3-enamide
CID 90245910
(Z)-N-[3-[ethyl(methyl)amino]propyl]-2-methyl-4-(methylideneamino)but-3-enamide
CID 90246005
2-methylidene-N-propylbut-3-enamide
CID 123592202
N-cyclobutyl-2-[(methylideneamino)methylidene]but-3-enamide
CID 123965543
N-[(E)-2-[(Z)-2-(methylamino)ethenyl]but-2-enyl]acetamide
CID 143108257
N-methyl-N-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]acetamide
CID 143560236
N-[(3Z)-3-[(methylideneamino)methylidene]pent-4-enyl]acetamide
CID 143571918
(2E)-N-ethyl-2-[(methylideneamino)methylidene]but-3-enamide
CID 144105627
methanimine;N'-[(E)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]propanediamide;molecular hydrogen
CID 144203719
(2E)-2-[(methylideneamino)methylidene]-N-propylbut-3-enamide
CID 144294326
N-[(E)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]acetamide
CID 144540768

Frequently Asked Questions

What is the IUPAC name of N-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]propanamide?
The IUPAC name of N-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]propanamide (CID 142817717) is N-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]propanamide.
What is the SMILES notation for N-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]propanamide?
The canonical SMILES for N-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]propanamide is C=C/C(=C\N=C)CNC(=O)CC.
What is the InChIKey of N-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]propanamide?
The InChIKey is CTLPYVAXIXVFFC-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H14N2O/c1-4-8(6-10-3)7-11-9(12)5-2/h4,6H,1,3,5,7H2,2H3,(H,11,12)/b8-6+.
What are the key properties of N-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]propanamide?
N-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]propanamide has a molecular weight of 166.22 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-2-[(methylideneamino)methylidene]but-3-enyl]propanamide is sourced from PubChem (CID 142817717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).