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

C28H35N3O2 — CID 50863757

IUPAC(E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
SMILESCCCN1c2cc(OC)c(/C=C(\C#N)C(=O)Nc3ccccc3CC)cc2C(C)CC1(C)C
InChIInChI=1S/C28H35N3O2/c1-7-13-31-25-16-26(33-6)21(15-23(25)19(3)17-28(31,4)5)14-22(18-29)27(32)30-24-12-10-9-11-20(24)8-2/h9-12,14-16,19H,7-8,13,17H2,1-6H3,(H,30,32)/b22-14+
InChIKeyPUDDOEMIYXOSNI-HYARGMPZSA-N
MW445.61 g/mol
LogP6.31
Rot. Bonds7

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

(E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide (PubChem CID 50863757) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is (E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
PubChem CID50863757
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Name(E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
SMILESCCCN1c2cc(OC)c(/C=C(\C#N)C(=O)Nc3ccccc3CC)cc2C(C)CC1(C)C
InChIInChI=1S/C28H35N3O2/c1-7-13-31-25-16-26(33-6)21(15-23(25)19(3)17-28(31,4)5)14-22(18-29)27(32)30-24-12-10-9-11-20(24)8-2/h9-12,14-16,19H,7-8,13,17H2,1-6H3,(H,30,32)/b22-14+
InChIKeyPUDDOEMIYXOSNI-HYARGMPZSA-N
XLogP6.31
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 56.31
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)-2-cyano-N-(2-ethylphenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 50863658
(Z)-2-cyano-N-(2-ethylphenyl)-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 132664902
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 50861789
(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-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(2-methylphenyl)prop-2-enamide
CID 50860859
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 50863635
(E)-N-(3-bromophenyl)-2-cyano-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 50859742
(E)-2-cyano-N-(3,5-dimethylphenyl)-3-(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 50859726
(E)-N-(3-bromophenyl)-2-cyano-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 50863616
(E)-2-cyano-3-(2,4-dimethoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 50927872
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide
CID 124649410
(Z)-N-(2-chlorophenyl)-2-cyano-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide
CID 99886046

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?
The IUPAC name of (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) is (E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide is CCCN1c2cc(OC)c(/C=C(\C#N)C(=O)Nc3ccccc3CC)cc2C(C)CC1(C)C.
What is the InChIKey of (E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?
The InChIKey is PUDDOEMIYXOSNI-HYARGMPZSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-7-13-31-25-16-26(33-6)21(15-23(25)19(3)17-28(31,4)5)14-22(18-29)27(32)30-24-12-10-9-11-20(24)8-2/h9-12,14-16,19H,7-8,13,17H2,1-6H3,(H,30,32)/b22-14+.
What are the key properties of (E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?
(E)-2-cyano-N-(2-ethylphenyl)-3-(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide has a molecular weight of 445.61 g/mol, XLogP of 6.31, 7 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-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide is sourced from PubChem (CID 50863757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).