(E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide

C26H29N3O2 — CID 50865924

IUPAC(E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
SMILESCCc1ccccc1NC(=O)/C(C#N)=C/c1cc2c(cc1OC)N(C)C(C)(C)C=C2C
InChIInChI=1S/C26H29N3O2/c1-7-18-10-8-9-11-22(18)28-25(30)20(16-27)12-19-13-21-17(2)15-26(3,4)29(5)23(21)14-24(19)31-6/h8-15H,7H2,1-6H3,(H,28,30)/b20-12+
InChIKeySPUYAXBDLRQDEM-UDWIEESQSA-N
MW415.54 g/mol
LogP5.43
Rot. Bonds5

About (E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide

(E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide (PubChem CID 50865924) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is (E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
PubChem CID50865924
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name(E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
SMILESCCc1ccccc1NC(=O)/C(C#N)=C/c1cc2c(cc1OC)N(C)C(C)(C)C=C2C
InChIInChI=1S/C26H29N3O2/c1-7-18-10-8-9-11-22(18)28-25(30)20(16-27)12-19-13-21-17(2)15-26(3,4)29(5)23(21)14-24(19)31-6/h8-15H,7H2,1-6H3,(H,28,30)/b20-12+
InChIKeySPUYAXBDLRQDEM-UDWIEESQSA-N
XLogP5.43
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
CID 50865916
(E)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)-N-methylprop-2-enamide
CID 50865815
(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
CID 50865981
(E)-N-(3-bromophenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
CID 50865890
(E)-N-(2-chlorophenyl)-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)prop-2-enamide
CID 50868030
(E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 50863757
(E)-N-(3-chlorophenyl)-2-cyano-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide
CID 50869704
(E)-2-cyano-3-(2,4-dimethoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 50927872
(E)-2-cyano-N-(2-methylphenyl)-3-(1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
CID 50864394
(E)-N-benzyl-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)prop-2-enamide
CID 50867714
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
CID 50865313
(Z)-2-cyano-3-(2,5-dimethylfuran-3-yl)-N-(2-ethylphenyl)prop-2-enamide
CID 21374285

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide (CID 50865924) is (E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide is CCc1ccccc1NC(=O)/C(C#N)=C/c1cc2c(cc1OC)N(C)C(C)(C)C=C2C.
What is the InChIKey of (E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide?
The InChIKey is SPUYAXBDLRQDEM-UDWIEESQSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-7-18-10-8-9-11-22(18)28-25(30)20(16-27)12-19-13-21-17(2)15-26(3,4)29(5)23(21)14-24(19)31-6/h8-15H,7H2,1-6H3,(H,28,30)/b20-12+.
What are the key properties of (E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide?
(E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide has a molecular weight of 415.54 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide is sourced from PubChem (CID 50865924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).