(E)-2-cyano-N-(3,5-dimethylphenyl)-3-(2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide

C27H31N3O — CID 50868103

IUPAC(E)-2-cyano-N-(3,5-dimethylphenyl)-3-(2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide
SMILESCCCN1c2ccc(/C=C(\C#N)C(=O)Nc3cc(C)cc(C)c3)cc2C(C)=CC1(C)C
InChIInChI=1S/C27H31N3O/c1-7-10-30-25-9-8-21(15-24(25)20(4)16-27(30,5)6)14-22(17-28)26(31)29-23-12-18(2)11-19(3)13-23/h8-9,11-16H,7,10H2,1-6H3,(H,29,31)/b22-14+
InChIKeyVURSBXXQZYAIGN-HYARGMPZSA-N
MW413.57 g/mol
LogP6.26
Rot. Bonds5

About (E)-2-cyano-N-(3,5-dimethylphenyl)-3-(2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide

(E)-2-cyano-N-(3,5-dimethylphenyl)-3-(2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide (PubChem CID 50868103) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is (E)-2-cyano-N-(3,5-dimethylphenyl)-3-(2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3,5-dimethylphenyl)-3-(2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide
PubChem CID50868103
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC Name(E)-2-cyano-N-(3,5-dimethylphenyl)-3-(2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide
SMILESCCCN1c2ccc(/C=C(\C#N)C(=O)Nc3cc(C)cc(C)c3)cc2C(C)=CC1(C)C
InChIInChI=1S/C27H31N3O/c1-7-10-30-25-9-8-21(15-24(25)20(4)16-27(30,5)6)14-22(17-28)26(31)29-23-12-18(2)11-19(3)13-23/h8-9,11-16H,7,10H2,1-6H3,(H,29,31)/b22-14+
InChIKeyVURSBXXQZYAIGN-HYARGMPZSA-N
XLogP6.26
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-2-cyano-N-(3,5-dimethylphenyl)-3-(2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

(E)-N-(4-bromophenyl)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)prop-2-enamide
CID 50866063
(Z)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 99888043
(Z)-2-cyano-3-(1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(2-methylphenyl)prop-2-enamide
CID 99888163
(E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-phenylprop-2-enamide
CID 50869443
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
CID 99887365
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
CID 50864403
(E)-2-cyano-N-(2-methylphenyl)-3-(1,2,2,4-tetramethylquinolin-6-yl)prop-2-enamide
CID 50864394
(E)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 50869475
(E)-N-(3-chlorophenyl)-2-cyano-3-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide
CID 50869704
(Z)-2-cyano-N-(3,5-dimethylphenyl)-3-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 132661573
(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 50862428
(Z)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)-N-phenylprop-2-enamide
CID 99888309

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3,5-dimethylphenyl)-3-(2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(3,5-dimethylphenyl)-3-(2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide (CID 50868103) is (E)-2-cyano-N-(3,5-dimethylphenyl)-3-(2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3,5-dimethylphenyl)-3-(2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3,5-dimethylphenyl)-3-(2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide is CCCN1c2ccc(/C=C(\C#N)C(=O)Nc3cc(C)cc(C)c3)cc2C(C)=CC1(C)C.
What is the InChIKey of (E)-2-cyano-N-(3,5-dimethylphenyl)-3-(2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide?
The InChIKey is VURSBXXQZYAIGN-HYARGMPZSA-N. The full InChI is InChI=1S/C27H31N3O/c1-7-10-30-25-9-8-21(15-24(25)20(4)16-27(30,5)6)14-22(17-28)26(31)29-23-12-18(2)11-19(3)13-23/h8-9,11-16H,7,10H2,1-6H3,(H,29,31)/b22-14+.
What are the key properties of (E)-2-cyano-N-(3,5-dimethylphenyl)-3-(2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide?
(E)-2-cyano-N-(3,5-dimethylphenyl)-3-(2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide has a molecular weight of 413.57 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(3,5-dimethylphenyl)-3-(2,2,4-trimethyl-1-propylquinolin-6-yl)prop-2-enamide is sourced from PubChem (CID 50868103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).