2-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]benzoic acid

C15H18N2O3 — CID 116678028

IUPAC2-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]benzoic acid
SMILESCC(C(=O)NCCc1ccccc1C(=O)O)=C1CNC1
InChIInChI=1S/C15H18N2O3/c1-10(12-8-16-9-12)14(18)17-7-6-11-4-2-3-5-13(11)15(19)20/h2-5,16H,6-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyVIDCZTOPEHCUPH-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.96
Rot. Bonds5

About 2-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]benzoic acid

2-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]benzoic acid (PubChem CID 116678028) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]benzoic acid
PubChem CID116678028
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]benzoic acid
SMILESCC(C(=O)NCCc1ccccc1C(=O)O)=C1CNC1
InChIInChI=1S/C15H18N2O3/c1-10(12-8-16-9-12)14(18)17-7-6-11-4-2-3-5-13(11)15(19)20/h2-5,16H,6-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyVIDCZTOPEHCUPH-UHFFFAOYSA-N
XLogP0.96
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]benzoic acid
CID 78966496
2-[2-(but-2-enoylamino)ethyl]benzoic acid
CID 77022980
2-[2-[(2,2-dimethylcyclopropanecarbonyl)amino]ethyl]benzoic acid
CID 107000422
2-(azetidin-3-ylidene)-N-[2-(1H-imidazol-2-yl)ethyl]propanamide
CID 116679101
2-[2-(cyclopentylamino)ethyl]benzoic acid
CID 82934034
N-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]-4-methylbenzamide
CID 116676784
2-(azetidin-3-ylidene)-N-[3-(methylamino)-3-oxopropyl]propanamide
CID 116677546
2-(azetidin-3-ylidene)-N-(2-cyanoethyl)propanamide
CID 116674760
2-[2-[(5-oxopiperazine-2-carbonyl)amino]ethyl]benzoic acid
CID 77022994
2-(azetidin-3-ylidene)-N-[2-(diethylamino)ethyl]propanamide
CID 116674274
2-[2-[(2-methyloxolane-3-carbonyl)amino]ethyl]benzoic acid
CID 79758021
2-[2-(pentylamino)ethyl]benzoic acid
CID 104546845

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]benzoic acid (CID 116678028) is 2-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]benzoic acid is CC(C(=O)NCCc1ccccc1C(=O)O)=C1CNC1.
What is the InChIKey of 2-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]benzoic acid?
The InChIKey is VIDCZTOPEHCUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10(12-8-16-9-12)14(18)17-7-6-11-4-2-3-5-13(11)15(19)20/h2-5,16H,6-9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]benzoic acid?
2-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]benzoic acid has a molecular weight of 274.32 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]benzoic acid is sourced from PubChem (CID 116678028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).