(E)-N-benzyl-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)prop-2-enamide

C26H29N3O2 — CID 50867714

IUPAC(E)-N-benzyl-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)prop-2-enamide
SMILESCCN1c2cc(OC)c(/C=C(\C#N)C(=O)NCc3ccccc3)cc2C(C)=CC1(C)C
InChIInChI=1S/C26H29N3O2/c1-6-29-23-14-24(31-5)20(13-22(23)18(2)15-26(29,3)4)12-21(16-27)25(30)28-17-19-10-8-7-9-11-19/h7-15H,6,17H2,1-5H3,(H,28,30)/b21-12+
InChIKeyNJICYSJOHZSTOF-CIAFOILYSA-N
MW415.54 g/mol
LogP4.94
Rot. Bonds6

About (E)-N-benzyl-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)prop-2-enamide

(E)-N-benzyl-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)prop-2-enamide (PubChem CID 50867714) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)prop-2-enamide
PubChem CID50867714
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name(E)-N-benzyl-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)prop-2-enamide
SMILESCCN1c2cc(OC)c(/C=C(\C#N)C(=O)NCc3ccccc3)cc2C(C)=CC1(C)C
InChIInChI=1S/C26H29N3O2/c1-6-29-23-14-24(31-5)20(13-22(23)18(2)15-26(29,3)4)12-21(16-27)25(30)28-17-19-10-8-7-9-11-19/h7-15H,6,17H2,1-5H3,(H,28,30)/b21-12+
InChIKeyNJICYSJOHZSTOF-CIAFOILYSA-N
XLogP4.94
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.94
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'}

Analyze (E)-N-benzyl-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)prop-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

(E)-N-(2-chlorophenyl)-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)prop-2-enamide
CID 50868030
(Z)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)-N-phenylprop-2-enamide
CID 99888309
(E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
CID 50865924
(E)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)-N-methylprop-2-enamide
CID 50865815
(E)-N-(3-chlorophenyl)-2-cyano-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide
CID 50869704
(Z)-N-benzyl-2-cyano-3-(4,5-dimethoxy-2-methylphenyl)prop-2-enamide
CID 124570330
(E)-N-benzyl-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 35635544
(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)-3-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 50867267
(E)-N-(3-bromophenyl)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)prop-2-enamide
CID 50866533
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)prop-2-enamide
CID 50866557

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)prop-2-enamide (CID 50867714) is (E)-N-benzyl-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)prop-2-enamide is CCN1c2cc(OC)c(/C=C(\C#N)C(=O)NCc3ccccc3)cc2C(C)=CC1(C)C.
What is the InChIKey of (E)-N-benzyl-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)prop-2-enamide?
The InChIKey is NJICYSJOHZSTOF-CIAFOILYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-6-29-23-14-24(31-5)20(13-22(23)18(2)15-26(29,3)4)12-21(16-27)25(30)28-17-19-10-8-7-9-11-19/h7-15H,6,17H2,1-5H3,(H,28,30)/b21-12+.
What are the key properties of (E)-N-benzyl-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)prop-2-enamide?
(E)-N-benzyl-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)prop-2-enamide has a molecular weight of 415.54 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)prop-2-enamide is sourced from PubChem (CID 50867714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).