[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-cyano-3-phenylprop-2-enoate

C22H20N2O3 — CID 3690385

IUPAC[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-cyano-3-phenylprop-2-enoate
SMILESN#CC(=Cc1ccccc1)C(=O)OCC(=O)NC1CCCc2ccccc21
InChIInChI=1S/C22H20N2O3/c23-14-18(13-16-7-2-1-3-8-16)22(26)27-15-21(25)24-20-12-6-10-17-9-4-5-11-19(17)20/h1-5,7-9,11,13,20H,6,10,12,15H2,(H,24,25)
InChIKeyNBSZFRCAGPEMML-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.33
Rot. Bonds5

About [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-cyano-3-phenylprop-2-enoate

[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-cyano-3-phenylprop-2-enoate (PubChem CID 3690385) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-cyano-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-cyano-3-phenylprop-2-enoate
PubChem CID3690385
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-cyano-3-phenylprop-2-enoate
SMILESN#CC(=Cc1ccccc1)C(=O)OCC(=O)NC1CCCc2ccccc21
InChIInChI=1S/C22H20N2O3/c23-14-18(13-16-7-2-1-3-8-16)22(26)27-15-21(25)24-20-12-6-10-17-9-4-5-11-19(17)20/h1-5,7-9,11,13,20H,6,10,12,15H2,(H,24,25)
InChIKeyNBSZFRCAGPEMML-UHFFFAOYSA-N
XLogP3.33
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 7537246
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-cyanobenzoate
CID 2592300
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-cyclopentylacetate
CID 23848552
2-(2-cyanophenoxy)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4235995
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] adamantane-2-carboxylate
CID 8519116
cis-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 8019669
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-aminobenzoate
CID 7780986
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (3S)-3-phenylbutanoate
CID 7227571
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2R)-2-phenoxypropanoate
CID 7833447
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-phenoxybenzoate
CID 2511356
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552388
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2,6-difluorobenzoate
CID 6599915

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-cyano-3-phenylprop-2-enoate?
The IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-cyano-3-phenylprop-2-enoate (CID 3690385) is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-cyano-3-phenylprop-2-enoate.
What is the SMILES notation for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-cyano-3-phenylprop-2-enoate?
The canonical SMILES for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-cyano-3-phenylprop-2-enoate is N#CC(=Cc1ccccc1)C(=O)OCC(=O)NC1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-cyano-3-phenylprop-2-enoate?
The InChIKey is NBSZFRCAGPEMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c23-14-18(13-16-7-2-1-3-8-16)22(26)27-15-21(25)24-20-12-6-10-17-9-4-5-11-19(17)20/h1-5,7-9,11,13,20H,6,10,12,15H2,(H,24,25).
What are the key properties of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-cyano-3-phenylprop-2-enoate?
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-cyano-3-phenylprop-2-enoate has a molecular weight of 360.41 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-cyano-3-phenylprop-2-enoate is sourced from PubChem (CID 3690385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).