[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate

C20H17ClN2O3 — CID 4137959

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
SMILESN#CCCN(C(=O)COC(=O)C=Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C20H17ClN2O3/c21-17-10-7-16(8-11-17)9-12-20(25)26-15-19(24)23(14-4-13-22)18-5-2-1-3-6-18/h1-3,5-12H,4,14-15H2
InChIKeyGDQXVWNPFLUGQS-UHFFFAOYSA-N
MW368.82 g/mol
LogP3.84
Rot. Bonds7

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate (PubChem CID 4137959) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
PubChem CID4137959
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
SMILESN#CCCN(C(=O)COC(=O)C=Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C20H17ClN2O3/c21-17-10-7-16(8-11-17)9-12-20(25)26-15-19(24)23(14-4-13-22)18-5-2-1-3-6-18/h1-3,5-12H,4,14-15H2
InChIKeyGDQXVWNPFLUGQS-UHFFFAOYSA-N
XLogP3.84
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 3583389
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 3377869
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 30547730
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786893
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-formylbenzoate
CID 2504514
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 41218184
[2-(N-(3-amino-3-oxopropyl)anilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 24526575
[2-(dimethylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2445901
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2403586
(E)-3-(4-chlorophenyl)-N-[2-(N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino)ethyl]-N-phenylprop-2-enamide
CID 17195945
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7621536
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997100

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate (CID 4137959) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate is N#CCCN(C(=O)COC(=O)C=Cc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is GDQXVWNPFLUGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3/c21-17-10-7-16(8-11-17)9-12-20(25)26-15-19(24)23(14-4-13-22)18-5-2-1-3-6-18/h1-3,5-12H,4,14-15H2.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 368.82 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 4137959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).