2-(azetidin-3-ylidene)-N-(4-cyano-2-methoxyphenyl)propanamide

C14H15N3O2 — CID 116678968

IUPAC2-(azetidin-3-ylidene)-N-(4-cyano-2-methoxyphenyl)propanamide
SMILESCOc1cc(C#N)ccc1NC(=O)C(C)=C1CNC1
InChIInChI=1S/C14H15N3O2/c1-9(11-7-16-8-11)14(18)17-12-4-3-10(6-15)5-13(12)19-2/h3-5,16H,7-8H2,1-2H3,(H,17,18)
InChIKeyCLCAPBUKUODMIG-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.43
Rot. Bonds3

About 2-(azetidin-3-ylidene)-N-(4-cyano-2-methoxyphenyl)propanamide

2-(azetidin-3-ylidene)-N-(4-cyano-2-methoxyphenyl)propanamide (PubChem CID 116678968) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-(azetidin-3-ylidene)-N-(4-cyano-2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name2-(azetidin-3-ylidene)-N-(4-cyano-2-methoxyphenyl)propanamide
PubChem CID116678968
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name2-(azetidin-3-ylidene)-N-(4-cyano-2-methoxyphenyl)propanamide
SMILESCOc1cc(C#N)ccc1NC(=O)C(C)=C1CNC1
InChIInChI=1S/C14H15N3O2/c1-9(11-7-16-8-11)14(18)17-12-4-3-10(6-15)5-13(12)19-2/h3-5,16H,7-8H2,1-2H3,(H,17,18)
InChIKeyCLCAPBUKUODMIG-UHFFFAOYSA-N
XLogP1.43
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-cyano-2-methoxyanilino)-3-oxopropanoic acid
CID 104850039
2-(azetidin-3-ylidene)-N-(3,4-dimethoxyphenyl)propanamide
CID 116674383
2-bromo-N-(4-cyano-2-methoxyphenyl)propanamide
CID 107905736
N-(4-cyano-2-methoxyphenyl)-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106981241
3-(4-cyano-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 114898981
3-(4-cyano-2-methoxyphenyl)-1,1-diethylurea
CID 104844636
N-(4-cyano-2-methoxyphenyl)-3-sulfanylpropanamide
CID 107035018
1-butyl-3-(4-cyano-2-methoxyphenyl)urea
CID 104844634
N-(4-cyano-2-methoxyphenyl)-2,2-dimethylbutanamide
CID 113460379
N-(4-cyano-2-methoxyphenyl)-2-phenylacetamide
CID 104848948
3,5-dichloro-N-(4-cyano-2-methoxyphenyl)benzamide
CID 104849139
N-(4-cyano-2-methoxyphenyl)-2-methylsulfonylacetamide
CID 104849054

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-ylidene)-N-(4-cyano-2-methoxyphenyl)propanamide?
The IUPAC name of 2-(azetidin-3-ylidene)-N-(4-cyano-2-methoxyphenyl)propanamide (CID 116678968) is 2-(azetidin-3-ylidene)-N-(4-cyano-2-methoxyphenyl)propanamide.
What is the SMILES notation for 2-(azetidin-3-ylidene)-N-(4-cyano-2-methoxyphenyl)propanamide?
The canonical SMILES for 2-(azetidin-3-ylidene)-N-(4-cyano-2-methoxyphenyl)propanamide is COc1cc(C#N)ccc1NC(=O)C(C)=C1CNC1.
What is the InChIKey of 2-(azetidin-3-ylidene)-N-(4-cyano-2-methoxyphenyl)propanamide?
The InChIKey is CLCAPBUKUODMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-9(11-7-16-8-11)14(18)17-12-4-3-10(6-15)5-13(12)19-2/h3-5,16H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-(azetidin-3-ylidene)-N-(4-cyano-2-methoxyphenyl)propanamide?
2-(azetidin-3-ylidene)-N-(4-cyano-2-methoxyphenyl)propanamide has a molecular weight of 257.29 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-ylidene)-N-(4-cyano-2-methoxyphenyl)propanamide is sourced from PubChem (CID 116678968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).