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

C27H25N3O3 — CID 126266541

IUPAC(E)-N-benzyl-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
SMILESCc1cccc(NC(=O)COc2ccc(/C=C(\C#N)C(=O)NCc3ccccc3)cc2)c1C
InChIInChI=1S/C27H25N3O3/c1-19-7-6-10-25(20(19)2)30-26(31)18-33-24-13-11-21(12-14-24)15-23(16-28)27(32)29-17-22-8-4-3-5-9-22/h3-15H,17-18H2,1-2H3,(H,29,32)(H,30,31)/b23-15+
InChIKeyPKEDMXAGCBVSFW-HZHRSRAPSA-N
MW439.52 g/mol
LogP4.54
Rot. Bonds8

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

(E)-N-benzyl-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide (PubChem CID 126266541) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
PubChem CID126266541
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name(E)-N-benzyl-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
SMILESCc1cccc(NC(=O)COc2ccc(/C=C(\C#N)C(=O)NCc3ccccc3)cc2)c1C
InChIInChI=1S/C27H25N3O3/c1-19-7-6-10-25(20(19)2)30-26(31)18-33-24-13-11-21(12-14-24)15-23(16-28)27(32)29-17-22-8-4-3-5-9-22/h3-15H,17-18H2,1-2H3,(H,29,32)(H,30,31)/b23-15+
InChIKeyPKEDMXAGCBVSFW-HZHRSRAPSA-N
XLogP4.54
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.54
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-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126278864
(E)-N-benzyl-2-cyano-3-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126268791
(Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 126256634
(E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 126263528
(E)-N-benzyl-2-cyano-3-[3-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126276088
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 26476001
(Z)-N-benzyl-2-cyano-3-[4-(cyanomethoxy)phenyl]prop-2-enamide
CID 124628601
(E)-3-[3-(2-anilino-2-oxoethoxy)phenyl]-N-benzyl-2-cyanoprop-2-enamide
CID 126273579
(Z)-2-cyano-N-(2-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 98859448
N'-[(Z)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
CID 126272488
(E)-3-[3-chloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126268244
2-[4-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 1274782

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-benzyl-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide (CID 126266541) is (E)-N-benzyl-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide is Cc1cccc(NC(=O)COc2ccc(/C=C(\C#N)C(=O)NCc3ccccc3)cc2)c1C.
What is the InChIKey of (E)-N-benzyl-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The InChIKey is PKEDMXAGCBVSFW-HZHRSRAPSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-19-7-6-10-25(20(19)2)30-26(31)18-33-24-13-11-21(12-14-24)15-23(16-28)27(32)29-17-22-8-4-3-5-9-22/h3-15H,17-18H2,1-2H3,(H,29,32)(H,30,31)/b23-15+.
What are the key properties of (E)-N-benzyl-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
(E)-N-benzyl-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide has a molecular weight of 439.52 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 126266541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).