2-(azetidin-3-ylidene)-N-(2-cyanopropyl)-N-ethylpropanamide

C12H19N3O — CID 116676646

IUPAC2-(azetidin-3-ylidene)-N-(2-cyanopropyl)-N-ethylpropanamide
SMILESCCN(CC(C)C#N)C(=O)C(C)=C1CNC1
InChIInChI=1S/C12H19N3O/c1-4-15(8-9(2)5-13)12(16)10(3)11-6-14-7-11/h9,14H,4,6-8H2,1-3H3
InChIKeyOXWBXSHGQKEVPL-UHFFFAOYSA-N
MW221.30 g/mol
LogP0.91
Rot. Bonds4

About 2-(azetidin-3-ylidene)-N-(2-cyanopropyl)-N-ethylpropanamide

2-(azetidin-3-ylidene)-N-(2-cyanopropyl)-N-ethylpropanamide (PubChem CID 116676646) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-N-(2-cyanopropyl)-N-ethylpropanamide.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-N-(2-cyanopropyl)-N-ethylpropanamide
PubChem CID116676646
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name2-(azetidin-3-ylidene)-N-(2-cyanopropyl)-N-ethylpropanamide
SMILESCCN(CC(C)C#N)C(=O)C(C)=C1CNC1
InChIInChI=1S/C12H19N3O/c1-4-15(8-9(2)5-13)12(16)10(3)11-6-14-7-11/h9,14H,4,6-8H2,1-3H3
InChIKeyOXWBXSHGQKEVPL-UHFFFAOYSA-N
XLogP0.91
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(azetidin-3-ylidene)-N-ethyl-N-(2-methylbutyl)propanamide
CID 116678391
2-(azetidin-3-ylidene)-N-(cyclopropylmethyl)-N-ethylpropanamide
CID 116677977
2-(azetidin-3-ylidene)-N-(2-hydroxypropyl)-N-methylpropanamide
CID 116677655
ethyl 2-[2-(azetidin-3-ylidene)propanoyl-(2-methylpropyl)amino]acetate
CID 116676453
N-(2-cyanopropyl)-N-ethyl-2-(methylamino)acetamide
CID 60962782
2-(azetidin-3-ylidene)-N-(2-hydroxyethyl)-N-propylpropanamide
CID 116676397
N-(2-cyanopropyl)-N-ethyl-3-propylpyrrolidine-3-carboxamide
CID 63143639
N-(2-cyanopropyl)-N-ethyl-5-oxopiperazine-2-carboxamide
CID 107435329
N-(2-cyanopropyl)-N-ethylcyclopentanecarboxamide
CID 51092606
3-tert-butyl-1-(2-cyanopropyl)-1-ethylurea
CID 55028671
N-(2-cyanopropyl)-N-ethyl-2-methylthiolane-2-carboxamide
CID 80978939
2-(azetidin-3-ylidene)-N-[2-(dimethylamino)ethyl]-N-methylpropanamide
CID 116677915

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylidene)-N-(2-cyanopropyl)-N-ethylpropanamide?
The IUPAC name of 2-(azetidin-3-ylidene)-N-(2-cyanopropyl)-N-ethylpropanamide (CID 116676646) is 2-(azetidin-3-ylidene)-N-(2-cyanopropyl)-N-ethylpropanamide.
What is the SMILES notation for 2-(azetidin-3-ylidene)-N-(2-cyanopropyl)-N-ethylpropanamide?
The canonical SMILES for 2-(azetidin-3-ylidene)-N-(2-cyanopropyl)-N-ethylpropanamide is CCN(CC(C)C#N)C(=O)C(C)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-N-(2-cyanopropyl)-N-ethylpropanamide?
The InChIKey is OXWBXSHGQKEVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-4-15(8-9(2)5-13)12(16)10(3)11-6-14-7-11/h9,14H,4,6-8H2,1-3H3.
What are the key properties of 2-(azetidin-3-ylidene)-N-(2-cyanopropyl)-N-ethylpropanamide?
2-(azetidin-3-ylidene)-N-(2-cyanopropyl)-N-ethylpropanamide has a molecular weight of 221.30 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylidene)-N-(2-cyanopropyl)-N-ethylpropanamide is sourced from PubChem (CID 116676646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).