3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide

C19H15Cl2N3O3 — CID 4255159

IUPAC3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
SMILESCc1ccc(Cl)cc1NC(=O)C(C#N)=Cc1ccc(OCC(N)=O)c(Cl)c1
InChIInChI=1S/C19H15Cl2N3O3/c1-11-2-4-14(20)8-16(11)24-19(26)13(9-22)6-12-3-5-17(15(21)7-12)27-10-18(23)25/h2-8H,10H2,1H3,(H2,23,25)(H,24,26)
InChIKeyFNDKYWGZJJHHJZ-UHFFFAOYSA-N
MW404.25 g/mol
LogP3.71
Rot. Bonds6

About 3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide

3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide (PubChem CID 4255159) has the molecular formula C19H15Cl2N3O3 and a molecular weight of 404.25 g/mol. Its IUPAC name is 3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
PubChem CID4255159
Molecular FormulaC19H15Cl2N3O3
Molecular Weight404.25 g/mol
Exact Mass403.05
IUPAC Name3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
SMILESCc1ccc(Cl)cc1NC(=O)C(C#N)=Cc1ccc(OCC(N)=O)c(Cl)c1
InChIInChI=1S/C19H15Cl2N3O3/c1-11-2-4-14(20)8-16(11)24-19(26)13(9-22)6-12-3-5-17(15(21)7-12)27-10-18(23)25/h2-8H,10H2,1H3,(H2,23,25)(H,24,26)
InChIKeyFNDKYWGZJJHHJZ-UHFFFAOYSA-N
XLogP3.71
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 53.71
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-bromophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 1348202
3-[4-(2-amino-2-oxoethoxy)-3-bromophenyl]-N-(4-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 1348201
(E)-3-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 40989984
(E)-3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-phenylprop-2-enamide
CID 126226619
methyl 2-[4-[(E)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
CID 1277846
3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 5181217
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 7763551
3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 4245723
(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126231268
(Z)-3-[3-chloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 126253285
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 27103850
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 27103852

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of 3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide (CID 4255159) is 3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for 3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for 3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide is Cc1ccc(Cl)cc1NC(=O)C(C#N)=Cc1ccc(OCC(N)=O)c(Cl)c1.
What is the InChIKey of 3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
The InChIKey is FNDKYWGZJJHHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N3O3/c1-11-2-4-14(20)8-16(11)24-19(26)13(9-22)6-12-3-5-17(15(21)7-12)27-10-18(23)25/h2-8H,10H2,1H3,(H2,23,25)(H,24,26).
What are the key properties of 3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide?
3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide has a molecular weight of 404.25 g/mol, XLogP of 3.71, 6 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]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 4255159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).