(E)-3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-phenylprop-2-enamide

C18H14ClN3O3 — CID 126226619

IUPAC(E)-3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-phenylprop-2-enamide
SMILESN#C/C(=C\c1ccc(OCC(N)=O)c(Cl)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C18H14ClN3O3/c19-15-9-12(6-7-16(15)25-11-17(21)23)8-13(10-20)18(24)22-14-4-2-1-3-5-14/h1-9H,11H2,(H2,21,23)(H,22,24)/b13-8+
InChIKeyZBXFQBSEAIIWJJ-MDWZMJQESA-N
MW355.78 g/mol
LogP2.75
Rot. Bonds6

About (E)-3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-phenylprop-2-enamide

(E)-3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-phenylprop-2-enamide (PubChem CID 126226619) has the molecular formula C18H14ClN3O3 and a molecular weight of 355.78 g/mol. Its IUPAC name is (E)-3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-phenylprop-2-enamide
PubChem CID126226619
Molecular FormulaC18H14ClN3O3
Molecular Weight355.78 g/mol
Exact Mass355.07
IUPAC Name(E)-3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-phenylprop-2-enamide
SMILESN#C/C(=C\c1ccc(OCC(N)=O)c(Cl)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C18H14ClN3O3/c19-15-9-12(6-7-16(15)25-11-17(21)23)8-13(10-20)18(24)22-14-4-2-1-3-5-14/h1-9H,11H2,(H2,21,23)(H,22,24)/b13-8+
InChIKeyZBXFQBSEAIIWJJ-MDWZMJQESA-N
XLogP2.75
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 52.75
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

3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 5181217
(E)-3-[3-chloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126268244
3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 4255159
2-[4-(3-anilino-2-cyano-3-oxoprop-1-enyl)-2-bromophenoxy]acetic acid
CID 4146140
(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 126232852
(Z)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 126261010
(Z)-3-[3-chloro-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126381018
(Z)-3-[3-chloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 126253285
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-phenylprop-2-enamide
CID 99915300
2-[2-bromo-4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6268400
(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-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 6038857

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-phenylprop-2-enamide?
The IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-phenylprop-2-enamide (CID 126226619) is (E)-3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-phenylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-phenylprop-2-enamide?
The canonical SMILES for (E)-3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-phenylprop-2-enamide is N#C/C(=C\c1ccc(OCC(N)=O)c(Cl)c1)C(=O)Nc1ccccc1.
What is the InChIKey of (E)-3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-phenylprop-2-enamide?
The InChIKey is ZBXFQBSEAIIWJJ-MDWZMJQESA-N. The full InChI is InChI=1S/C18H14ClN3O3/c19-15-9-12(6-7-16(15)25-11-17(21)23)8-13(10-20)18(24)22-14-4-2-1-3-5-14/h1-9H,11H2,(H2,21,23)(H,22,24)/b13-8+.
What are the key properties of (E)-3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-phenylprop-2-enamide?
(E)-3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-phenylprop-2-enamide has a molecular weight of 355.78 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]-2-cyano-N-phenylprop-2-enamide is sourced from PubChem (CID 126226619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).