(E)-N-[(1-methylazetidin-3-yl)methyl]but-2-enamide

C9H16N2O — CID 131242291

IUPAC(E)-N-[(1-methylazetidin-3-yl)methyl]but-2-enamide
SMILESC/C=C/C(=O)NCC1CN(C)C1
InChIInChI=1S/C9H16N2O/c1-3-4-9(12)10-5-8-6-11(2)7-8/h3-4,8H,5-7H2,1-2H3,(H,10,12)/b4-3+
InChIKeyQMXABESPHVGMNJ-ONEGZZNKSA-N
MW168.24 g/mol
LogP0.24
Rot. Bonds3

About (E)-N-[(1-methylazetidin-3-yl)methyl]but-2-enamide

(E)-N-[(1-methylazetidin-3-yl)methyl]but-2-enamide (PubChem CID 131242291) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is (E)-N-[(1-methylazetidin-3-yl)methyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1-methylazetidin-3-yl)methyl]but-2-enamide
PubChem CID131242291
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(E)-N-[(1-methylazetidin-3-yl)methyl]but-2-enamide
SMILESC/C=C/C(=O)NCC1CN(C)C1
InChIInChI=1S/C9H16N2O/c1-3-4-9(12)10-5-8-6-11(2)7-8/h3-4,8H,5-7H2,1-2H3,(H,10,12)/b4-3+
InChIKeyQMXABESPHVGMNJ-ONEGZZNKSA-N
XLogP0.24
TPSA32.34 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 ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1-methylazetidin-3-yl)methyl]but-2-enamide?
The IUPAC name of (E)-N-[(1-methylazetidin-3-yl)methyl]but-2-enamide (CID 131242291) is (E)-N-[(1-methylazetidin-3-yl)methyl]but-2-enamide.
What is the SMILES notation for (E)-N-[(1-methylazetidin-3-yl)methyl]but-2-enamide?
The canonical SMILES for (E)-N-[(1-methylazetidin-3-yl)methyl]but-2-enamide is C/C=C/C(=O)NCC1CN(C)C1.
What is the InChIKey of (E)-N-[(1-methylazetidin-3-yl)methyl]but-2-enamide?
The InChIKey is QMXABESPHVGMNJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H16N2O/c1-3-4-9(12)10-5-8-6-11(2)7-8/h3-4,8H,5-7H2,1-2H3,(H,10,12)/b4-3+.
What are the key properties of (E)-N-[(1-methylazetidin-3-yl)methyl]but-2-enamide?
(E)-N-[(1-methylazetidin-3-yl)methyl]but-2-enamide has a molecular weight of 168.24 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1-methylazetidin-3-yl)methyl]but-2-enamide is sourced from PubChem (CID 131242291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).