3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide

C20H18ClN3O3 — CID 5181217

IUPAC3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
SMILESCCc1ccc(NC(=O)C(C#N)=Cc2ccc(OCC(N)=O)c(Cl)c2)cc1
InChIInChI=1S/C20H18ClN3O3/c1-2-13-3-6-16(7-4-13)24-20(26)15(11-22)9-14-5-8-18(17(21)10-14)27-12-19(23)25/h3-10H,2,12H2,1H3,(H2,23,25)(H,24,26)
InChIKeyGJPKBGSPBNSJTR-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.31
Rot. Bonds7

About 3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide

3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide (PubChem CID 5181217) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is 3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
PubChem CID5181217
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
SMILESCCc1ccc(NC(=O)C(C#N)=Cc2ccc(OCC(N)=O)c(Cl)c2)cc1
InChIInChI=1S/C20H18ClN3O3/c1-2-13-3-6-16(7-4-13)24-20(26)15(11-22)9-14-5-8-18(17(21)10-14)27-12-19(23)25/h3-10H,2,12H2,1H3,(H2,23,25)(H,24,26)
InChIKeyGJPKBGSPBNSJTR-UHFFFAOYSA-N
XLogP3.31
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.31
H-Bond Donors ≤ 52
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

(E)-3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-phenylprop-2-enamide
CID 126226619
3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 4255159
methyl 4-[[(E)-3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126224641
(Z)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 7333310
(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2360168
(Z)-2-cyano-3-(3-ethoxy-4-hydroxyphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 21209303
(E)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 17276055
(E)-3-[3-chloro-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 126380601
(E)-3-[3-chloro-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126255877
(E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 18268649
(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 126232852
(E)-3-(4-acetamidophenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 2378159

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide?
The IUPAC name of 3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide (CID 5181217) is 3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide.
What is the SMILES notation for 3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide?
The canonical SMILES for 3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide is CCc1ccc(NC(=O)C(C#N)=Cc2ccc(OCC(N)=O)c(Cl)c2)cc1.
What is the InChIKey of 3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide?
The InChIKey is GJPKBGSPBNSJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-2-13-3-6-16(7-4-13)24-20(26)15(11-22)9-14-5-8-18(17(21)10-14)27-12-19(23)25/h3-10H,2,12H2,1H3,(H2,23,25)(H,24,26).
What are the key properties of 3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide?
3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide has a molecular weight of 383.84 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide is sourced from PubChem (CID 5181217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).