(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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Related Compounds

(E)-N-(cyclopropylmethyl)but-2-enamide
CID 22978312
N-(oxolan-3-ylmethyl)but-2-enamide
CID 112727361
N-[2-(4-methylpiperazin-1-yl)ethyl]but-2-enamide
CID 112724016
N-[[2-(hydroxymethyl)cyclohexyl]methyl]but-2-enamide
CID 77104592
2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-[(1-methylazetidin-3-yl)methyl]acetamide
CID 89470156
(Z)-N-[[(3R)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]but-2-enamide
CID 40911334
N,N'-bis[(1-methylpyrrolidin-3-yl)methyl]-3-oxopentanediamide
CID 20664945
2-[(but-2-enoylamino)methyl]cyclohexane-1-carboxylic acid
CID 77103475
(E)-3-(4-aminophenyl)-N-[(1-methylpiperidin-3-yl)methyl]prop-2-enamide
CID 115343829
(E)-N-[[1-(aminomethyl)azetidin-3-yl]methyl]-4-(dimethylamino)but-2-enamide
CID 178118707
(E)-N-(4-pyrrolidin-1-ylbutyl)but-2-enamide
CID 110459707
N-[2-[[(E)-but-2-enoyl]amino]ethyl]cyclopropanecarboxamide
CID 115569712

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).