[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

C24H21N3O4 — CID 16608103

IUPAC[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc2cccnc12)Nc1ccccc1C(=O)NC1CC1
InChIInChI=1S/C24H21N3O4/c28-21(27-20-9-2-1-8-19(20)24(30)26-18-11-12-18)15-31-22(29)13-10-17-6-3-5-16-7-4-14-25-23(16)17/h1-10,13-14,18H,11-12,15H2,(H,26,30)(H,27,28)/b13-10+
InChIKeyIIRVUCVHEYJHLY-JLHYYAGUSA-N
MW415.45 g/mol
LogP3.32
Rot. Bonds7

About [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16608103) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID16608103
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc2cccnc12)Nc1ccccc1C(=O)NC1CC1
InChIInChI=1S/C24H21N3O4/c28-21(27-20-9-2-1-8-19(20)24(30)26-18-11-12-18)15-31-22(29)13-10-17-6-3-5-16-7-4-14-25-23(16)17/h1-10,13-14,18H,11-12,15H2,(H,26,30)(H,27,28)/b13-10+
InChIKeyIIRVUCVHEYJHLY-JLHYYAGUSA-N
XLogP3.32
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607713
[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608277
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607687
[2-(2-benzylanilino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607846
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852438
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515793
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 7778930
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627861
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617741
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607705
[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607830
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 55562408

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (CID 16608103) is [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is O=C(COC(=O)/C=C/c1cccc2cccnc12)Nc1ccccc1C(=O)NC1CC1.
What is the InChIKey of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is IIRVUCVHEYJHLY-JLHYYAGUSA-N. The full InChI is InChI=1S/C24H21N3O4/c28-21(27-20-9-2-1-8-19(20)24(30)26-18-11-12-18)15-31-22(29)13-10-17-6-3-5-16-7-4-14-25-23(16)17/h1-10,13-14,18H,11-12,15H2,(H,26,30)(H,27,28)/b13-10+.
What are the key properties of [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 415.45 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16608103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).