2-(azetidin-3-ylidene)-N-but-3-yn-2-ylpropanamide

C10H14N2O — CID 114417006

IUPAC2-(azetidin-3-ylidene)-N-but-3-yn-2-ylpropanamide
SMILESC#CC(C)NC(=O)C(C)=C1CNC1
InChIInChI=1S/C10H14N2O/c1-4-7(2)12-10(13)8(3)9-5-11-6-9/h1,7,11H,5-6H2,2-3H3,(H,12,13)
InChIKeyAJLYICHLKQCZEF-UHFFFAOYSA-N
MW178.24 g/mol
LogP0.04
Rot. Bonds2

About 2-(azetidin-3-ylidene)-N-but-3-yn-2-ylpropanamide

2-(azetidin-3-ylidene)-N-but-3-yn-2-ylpropanamide (PubChem CID 114417006) has the molecular formula C10H14N2O and a molecular weight of 178.24 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-N-but-3-yn-2-ylpropanamide.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-N-but-3-yn-2-ylpropanamide
PubChem CID114417006
Molecular FormulaC10H14N2O
Molecular Weight178.24 g/mol
Exact Mass178.11
IUPAC Name2-(azetidin-3-ylidene)-N-but-3-yn-2-ylpropanamide
SMILESC#CC(C)NC(=O)C(C)=C1CNC1
InChIInChI=1S/C10H14N2O/c1-4-7(2)12-10(13)8(3)9-5-11-6-9/h1,7,11H,5-6H2,2-3H3,(H,12,13)
InChIKeyAJLYICHLKQCZEF-UHFFFAOYSA-N
XLogP0.04
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(azetidin-3-ylidene)-N-(4,4,4-trifluorobutan-2-yl)propanamide
CID 105937470
3-methyl-N-pent-1-yn-3-ylbut-2-enamide
CID 103578889
2-(azetidin-3-ylidene)-N-[3-[methyl(propan-2-yl)amino]propyl]propanamide
CID 106047676
2-(azetidin-3-ylidene)-N-hex-5-ynylpropanamide
CID 106213006
2-(azetidin-3-ylidene)-N-pent-4-ynylpropanamide
CID 106221891
2-(azetidin-3-ylidene)-N-pent-1-yn-3-ylpropanamide
CID 106230347
2-(azetidin-3-ylidene)-N-hex-1-yn-3-ylpropanamide
CID 106230627
2-(azetidin-3-ylidene)-N-[2-[di(propan-2-yl)amino]ethyl]propanamide
CID 113550633
2-(azetidin-3-ylidene)-N-butan-2-yl-N-butylpropanamide
CID 113550847
2-(azetidin-3-ylidene)-N-[3-(butan-2-ylamino)-3-oxopropyl]propanamide
CID 113550894
2-(azetidin-3-ylidene)-N-[1-(diethylamino)propan-2-yl]propanamide
CID 113551019
2-(azetidin-3-ylidene)-N-[2-[butan-2-yl(methyl)amino]ethyl]propanamide
CID 114134093

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylidene)-N-but-3-yn-2-ylpropanamide?
The IUPAC name of 2-(azetidin-3-ylidene)-N-but-3-yn-2-ylpropanamide (CID 114417006) is 2-(azetidin-3-ylidene)-N-but-3-yn-2-ylpropanamide.
What is the SMILES notation for 2-(azetidin-3-ylidene)-N-but-3-yn-2-ylpropanamide?
The canonical SMILES for 2-(azetidin-3-ylidene)-N-but-3-yn-2-ylpropanamide is C#CC(C)NC(=O)C(C)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-N-but-3-yn-2-ylpropanamide?
The InChIKey is AJLYICHLKQCZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-4-7(2)12-10(13)8(3)9-5-11-6-9/h1,7,11H,5-6H2,2-3H3,(H,12,13).
What are the key properties of 2-(azetidin-3-ylidene)-N-but-3-yn-2-ylpropanamide?
2-(azetidin-3-ylidene)-N-but-3-yn-2-ylpropanamide has a molecular weight of 178.24 g/mol, XLogP of 0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylidene)-N-but-3-yn-2-ylpropanamide is sourced from PubChem (CID 114417006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).