N-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide

C11H16N2O2 — CID 177240358

IUPACN-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide
SMILESC=C(C)/N=C/C(=C)C(C)C(=O)NC(C)=O
InChIInChI=1S/C11H16N2O2/c1-7(2)12-6-8(3)9(4)11(15)13-10(5)14/h6,9H,1,3H2,2,4-5H3,(H,13,14,15)/b12-6+
InChIKeyPTLCOORWYJTXRY-WUXMJOGZSA-N
MW208.26 g/mol
LogP1.45
Rot. Bonds4

About N-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide

N-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide (PubChem CID 177240358) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is N-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide.

Molecular Properties

Compound NameN-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide
PubChem CID177240358
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC NameN-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide
SMILESC=C(C)/N=C/C(=C)C(C)C(=O)NC(C)=O
InChIInChI=1S/C11H16N2O2/c1-7(2)12-6-8(3)9(4)11(15)13-10(5)14/h6,9H,1,3H2,2,4-5H3,(H,13,14,15)/b12-6+
InChIKeyPTLCOORWYJTXRY-WUXMJOGZSA-N
XLogP1.45
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane;molecular hydrogen
CID 145197652
N-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane
CID 177240357
6-propan-2-yl-3-prop-1-en-2-yl-1H-pyrazin-2-one
CID 13554894
N-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide
CID 145197653

Frequently Asked Questions

What is the IUPAC name of N-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide?
The IUPAC name of N-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide (CID 177240358) is N-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide.
What is the SMILES notation for N-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide?
The canonical SMILES for N-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide is C=C(C)/N=C/C(=C)C(C)C(=O)NC(C)=O.
What is the InChIKey of N-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide?
The InChIKey is PTLCOORWYJTXRY-WUXMJOGZSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-7(2)12-6-8(3)9(4)11(15)13-10(5)14/h6,9H,1,3H2,2,4-5H3,(H,13,14,15)/b12-6+.
What are the key properties of N-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide?
N-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide has a molecular weight of 208.26 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-2-methyl-3-(prop-1-en-2-yliminomethyl)but-3-enamide is sourced from PubChem (CID 177240358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).