(E)-N-(azetidin-3-ylmethyl)-4-(dimethylamino)but-2-enamide

C10H19N3O — CID 178119672

IUPAC(E)-N-(azetidin-3-ylmethyl)-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCC1CNC1
InChIInChI=1S/C10H19N3O/c1-13(2)5-3-4-10(14)12-8-9-6-11-7-9/h3-4,9,11H,5-8H2,1-2H3,(H,12,14)/b4-3+
InChIKeyMUXLRNBOUZIOER-ONEGZZNKSA-N
MW197.28 g/mol
LogP-0.56
Rot. Bonds5

About (E)-N-(azetidin-3-ylmethyl)-4-(dimethylamino)but-2-enamide

(E)-N-(azetidin-3-ylmethyl)-4-(dimethylamino)but-2-enamide (PubChem CID 178119672) has the molecular formula C10H19N3O and a molecular weight of 197.28 g/mol. Its IUPAC name is (E)-N-(azetidin-3-ylmethyl)-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(azetidin-3-ylmethyl)-4-(dimethylamino)but-2-enamide
PubChem CID178119672
Molecular FormulaC10H19N3O
Molecular Weight197.28 g/mol
Exact Mass197.15
IUPAC Name(E)-N-(azetidin-3-ylmethyl)-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCC1CNC1
InChIInChI=1S/C10H19N3O/c1-13(2)5-3-4-10(14)12-8-9-6-11-7-9/h3-4,9,11H,5-8H2,1-2H3,(H,12,14)/b4-3+
InChIKeyMUXLRNBOUZIOER-ONEGZZNKSA-N
XLogP-0.56
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[[1-(aminomethyl)azetidin-3-yl]methyl]-4-(dimethylamino)but-2-enamide
CID 178118707
(E)-4-(dimethylamino)-N-[(4R)-4-(methylamino)pyrrolidin-3-yl]but-2-enamide
CID 134219753
(E)-4-(dimethylamino)-N-[(3R,4R)-4-(propan-2-ylamino)pyrrolidin-3-yl]but-2-enamide
CID 139477673
(E)-4-(dimethylamino)-N-[(3S)-piperidin-3-yl]but-2-enamide
CID 163525562
(E)-N-(4-acetamidobutyl)-4-(dimethylamino)but-2-enamide
CID 142551928
N-(azetidin-3-ylmethyl)-2-methylsulfanylacetamide
CID 84654985
(E)-N-(cyclopropylmethyl)-5-methylhex-2-enamide
CID 134349628
tert-butyl 3-cyclopropyl-2-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]pyrrolidine-1-carboxylate
CID 146098113
(E)-N-(cyclopropylmethyl)but-2-enamide
CID 22978312
acetylene;(E)-4-(dimethylamino)but-2-enamide;(3S)-N-methylpyrrolidin-3-amine
CID 142279034
tert-butyl N-[[1-[(E)-4-(dimethylamino)but-2-enoyl]azetidin-3-yl]methyl]carbamate
CID 178120021
(E)-4-(dimethylamino)-N-(3-ethyl-3-methyl-2-oxoheptyl)but-2-enamide
CID 167152134

Frequently Asked Questions

What is the IUPAC name of (E)-N-(azetidin-3-ylmethyl)-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-(azetidin-3-ylmethyl)-4-(dimethylamino)but-2-enamide (CID 178119672) is (E)-N-(azetidin-3-ylmethyl)-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-(azetidin-3-ylmethyl)-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-(azetidin-3-ylmethyl)-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)NCC1CNC1.
What is the InChIKey of (E)-N-(azetidin-3-ylmethyl)-4-(dimethylamino)but-2-enamide?
The InChIKey is MUXLRNBOUZIOER-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H19N3O/c1-13(2)5-3-4-10(14)12-8-9-6-11-7-9/h3-4,9,11H,5-8H2,1-2H3,(H,12,14)/b4-3+.
What are the key properties of (E)-N-(azetidin-3-ylmethyl)-4-(dimethylamino)but-2-enamide?
(E)-N-(azetidin-3-ylmethyl)-4-(dimethylamino)but-2-enamide has a molecular weight of 197.28 g/mol, XLogP of -0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(azetidin-3-ylmethyl)-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 178119672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).