(E)-N-benzyl-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide

C27H24BrN3O3 — CID 126278864

IUPAC(E)-N-benzyl-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
SMILESCc1cccc(NC(=O)COc2ccc(/C=C(\C#N)C(=O)NCc3ccccc3)cc2Br)c1C
InChIInChI=1S/C27H24BrN3O3/c1-18-7-6-10-24(19(18)2)31-26(32)17-34-25-12-11-21(14-23(25)28)13-22(15-29)27(33)30-16-20-8-4-3-5-9-20/h3-14H,16-17H2,1-2H3,(H,30,33)(H,31,32)/b22-13+
InChIKeyRREJFPHYTSQUOQ-LPYMAVHISA-N
MW518.41 g/mol
LogP5.31
Rot. Bonds8

About (E)-N-benzyl-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide

(E)-N-benzyl-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide (PubChem CID 126278864) has the molecular formula C27H24BrN3O3 and a molecular weight of 518.41 g/mol. Its IUPAC name is (E)-N-benzyl-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
PubChem CID126278864
Molecular FormulaC27H24BrN3O3
Molecular Weight518.41 g/mol
Exact Mass517.10
IUPAC Name(E)-N-benzyl-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
SMILESCc1cccc(NC(=O)COc2ccc(/C=C(\C#N)C(=O)NCc3ccccc3)cc2Br)c1C
InChIInChI=1S/C27H24BrN3O3/c1-18-7-6-10-24(19(18)2)31-26(32)17-34-25-12-11-21(14-23(25)28)13-22(15-29)27(33)30-16-20-8-4-3-5-9-20/h3-14H,16-17H2,1-2H3,(H,30,33)(H,31,32)/b22-13+
InChIKeyRREJFPHYTSQUOQ-LPYMAVHISA-N
XLogP5.31
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.41
LogP ≤ 55.31
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)-N-benzyl-3-[3-bromo-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126271664
(E)-N-benzyl-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126390390
(E)-N-benzyl-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126266541
(E)-N-benzyl-2-cyano-3-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126268791
(E)-3-[3-chloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126268244
N-benzyl-3-[3-chloro-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 3501296
(E)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126273197
(E)-3-[3-bromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126274075
(E)-3-[3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126267586
(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2,6-dimethylphenyl)prop-2-enamide
CID 2372395
2-cyano-N-(2,3-dimethylphenyl)-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enamide
CID 3890322
(Z)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126260876

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-N-benzyl-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide (CID 126278864) is (E)-N-benzyl-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-N-benzyl-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide is Cc1cccc(NC(=O)COc2ccc(/C=C(\C#N)C(=O)NCc3ccccc3)cc2Br)c1C.
What is the InChIKey of (E)-N-benzyl-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide?
The InChIKey is RREJFPHYTSQUOQ-LPYMAVHISA-N. The full InChI is InChI=1S/C27H24BrN3O3/c1-18-7-6-10-24(19(18)2)31-26(32)17-34-25-12-11-21(14-23(25)28)13-22(15-29)27(33)30-16-20-8-4-3-5-9-20/h3-14H,16-17H2,1-2H3,(H,30,33)(H,31,32)/b22-13+.
What are the key properties of (E)-N-benzyl-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide?
(E)-N-benzyl-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide has a molecular weight of 518.41 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 126278864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).