(E)-N-benzyl-3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide

C26H22ClN3O4 — CID 126376176

IUPAC(E)-N-benzyl-3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
SMILESCOc1ccccc1NC(=O)COc1ccc(Cl)cc1/C=C(\C#N)C(=O)NCc1ccccc1
InChIInChI=1S/C26H22ClN3O4/c1-33-24-10-6-5-9-22(24)30-25(31)17-34-23-12-11-21(27)14-19(23)13-20(15-28)26(32)29-16-18-7-3-2-4-8-18/h2-14H,16-17H2,1H3,(H,29,32)(H,30,31)/b20-13+
InChIKeyXAMUGFTXYKUBEW-DEDYPNTBSA-N
MW475.93 g/mol
LogP4.59
Rot. Bonds9

About (E)-N-benzyl-3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide

(E)-N-benzyl-3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide (PubChem CID 126376176) has the molecular formula C26H22ClN3O4 and a molecular weight of 475.93 g/mol. Its IUPAC name is (E)-N-benzyl-3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
PubChem CID126376176
Molecular FormulaC26H22ClN3O4
Molecular Weight475.93 g/mol
Exact Mass475.13
IUPAC Name(E)-N-benzyl-3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
SMILESCOc1ccccc1NC(=O)COc1ccc(Cl)cc1/C=C(\C#N)C(=O)NCc1ccccc1
InChIInChI=1S/C26H22ClN3O4/c1-33-24-10-6-5-9-22(24)30-25(31)17-34-23-12-11-21(27)14-19(23)13-20(15-28)26(32)29-16-18-7-3-2-4-8-18/h2-14H,16-17H2,1H3,(H,29,32)(H,30,31)/b20-13+
InChIKeyXAMUGFTXYKUBEW-DEDYPNTBSA-N
XLogP4.59
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 3501866
(Z)-3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126380789
(E)-3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126389241
(E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126273804
(E)-N-benzyl-2-cyano-3-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126268791
(E)-3-[2-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide
CID 126061312
(Z)-3-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126272637
(Z)-3-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126262900
(E)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 112979619
N-benzyl-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 3501296
(E)-3-[5-chloro-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 6309933
(E)-N-benzyl-3-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126271664

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-benzyl-3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide (CID 126376176) is (E)-N-benzyl-3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-benzyl-3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide is COc1ccccc1NC(=O)COc1ccc(Cl)cc1/C=C(\C#N)C(=O)NCc1ccccc1.
What is the InChIKey of (E)-N-benzyl-3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide?
The InChIKey is XAMUGFTXYKUBEW-DEDYPNTBSA-N. The full InChI is InChI=1S/C26H22ClN3O4/c1-33-24-10-6-5-9-22(24)30-25(31)17-34-23-12-11-21(27)14-19(23)13-20(15-28)26(32)29-16-18-7-3-2-4-8-18/h2-14H,16-17H2,1H3,(H,29,32)(H,30,31)/b20-13+.
What are the key properties of (E)-N-benzyl-3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide?
(E)-N-benzyl-3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide has a molecular weight of 475.93 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 126376176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).