3-methyl-N-(methylideneamino)-2-[(Z)-2-(methylideneamino)ethenyl]-N-propan-2-ylbut-2-enamide

C12H19N3O — CID 145188158

IUPAC3-methyl-N-(methylideneamino)-2-[(Z)-2-(methylideneamino)ethenyl]-N-propan-2-ylbut-2-enamide
SMILESC=N/C=C\C(C(=O)N(N=C)C(C)C)=C(C)C
InChIInChI=1S/C12H19N3O/c1-9(2)11(7-8-13-5)12(16)15(14-6)10(3)4/h7-8,10H,5-6H2,1-4H3/b8-7-
InChIKeyGTTIFFJXTVSPNY-FPLPWBNLSA-N
MW221.30 g/mol
LogP2.39
Rot. Bonds5

About 3-methyl-N-(methylideneamino)-2-[(Z)-2-(methylideneamino)ethenyl]-N-propan-2-ylbut-2-enamide

3-methyl-N-(methylideneamino)-2-[(Z)-2-(methylideneamino)ethenyl]-N-propan-2-ylbut-2-enamide (PubChem CID 145188158) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-methyl-N-(methylideneamino)-2-[(Z)-2-(methylideneamino)ethenyl]-N-propan-2-ylbut-2-enamide.

Molecular Properties

Compound Name3-methyl-N-(methylideneamino)-2-[(Z)-2-(methylideneamino)ethenyl]-N-propan-2-ylbut-2-enamide
PubChem CID145188158
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name3-methyl-N-(methylideneamino)-2-[(Z)-2-(methylideneamino)ethenyl]-N-propan-2-ylbut-2-enamide
SMILESC=N/C=C\C(C(=O)N(N=C)C(C)C)=C(C)C
InChIInChI=1S/C12H19N3O/c1-9(2)11(7-8-13-5)12(16)15(14-6)10(3)4/h7-8,10H,5-6H2,1-4H3/b8-7-
InChIKeyGTTIFFJXTVSPNY-FPLPWBNLSA-N
XLogP2.39
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(methylideneamino)-2-[(Z)-2-(methylideneamino)ethenyl]-N-propan-2-ylbut-2-enamide?
The IUPAC name of 3-methyl-N-(methylideneamino)-2-[(Z)-2-(methylideneamino)ethenyl]-N-propan-2-ylbut-2-enamide (CID 145188158) is 3-methyl-N-(methylideneamino)-2-[(Z)-2-(methylideneamino)ethenyl]-N-propan-2-ylbut-2-enamide.
What is the SMILES notation for 3-methyl-N-(methylideneamino)-2-[(Z)-2-(methylideneamino)ethenyl]-N-propan-2-ylbut-2-enamide?
The canonical SMILES for 3-methyl-N-(methylideneamino)-2-[(Z)-2-(methylideneamino)ethenyl]-N-propan-2-ylbut-2-enamide is C=N/C=C\C(C(=O)N(N=C)C(C)C)=C(C)C.
What is the InChIKey of 3-methyl-N-(methylideneamino)-2-[(Z)-2-(methylideneamino)ethenyl]-N-propan-2-ylbut-2-enamide?
The InChIKey is GTTIFFJXTVSPNY-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H19N3O/c1-9(2)11(7-8-13-5)12(16)15(14-6)10(3)4/h7-8,10H,5-6H2,1-4H3/b8-7-.
What are the key properties of 3-methyl-N-(methylideneamino)-2-[(Z)-2-(methylideneamino)ethenyl]-N-propan-2-ylbut-2-enamide?
3-methyl-N-(methylideneamino)-2-[(Z)-2-(methylideneamino)ethenyl]-N-propan-2-ylbut-2-enamide has a molecular weight of 221.30 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(methylideneamino)-2-[(Z)-2-(methylideneamino)ethenyl]-N-propan-2-ylbut-2-enamide is sourced from PubChem (CID 145188158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).