(Z)-2-cyano-N-(2-ethylphenyl)-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide

C27H33N3O — CID 132664902

IUPAC(Z)-2-cyano-N-(2-ethylphenyl)-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
SMILESCCc1ccccc1NC(=O)/C(C#N)=C\c1cc2c(cc1C)N(CC)C(C)(C)CC2C
InChIInChI=1S/C27H33N3O/c1-7-20-11-9-10-12-24(20)29-26(31)22(17-28)14-21-15-23-19(4)16-27(5,6)30(8-2)25(23)13-18(21)3/h9-15,19H,7-8,16H2,1-6H3,(H,29,31)/b22-14-
InChIKeyJQWNAHOYPLNFCW-HMAPJEAMSA-N
MW415.58 g/mol
LogP6.22
Rot. Bonds5

About (Z)-2-cyano-N-(2-ethylphenyl)-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide

(Z)-2-cyano-N-(2-ethylphenyl)-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide (PubChem CID 132664902) has the molecular formula C27H33N3O and a molecular weight of 415.58 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2-ethylphenyl)-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2-ethylphenyl)-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
PubChem CID132664902
Molecular FormulaC27H33N3O
Molecular Weight415.58 g/mol
Exact Mass415.26
IUPAC Name(Z)-2-cyano-N-(2-ethylphenyl)-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
SMILESCCc1ccccc1NC(=O)/C(C#N)=C\c1cc2c(cc1C)N(CC)C(C)(C)CC2C
InChIInChI=1S/C27H33N3O/c1-7-20-11-9-10-12-24(20)29-26(31)22(17-28)14-21-15-23-19(4)16-27(5,6)30(8-2)25(23)13-18(21)3/h9-15,19H,7-8,16H2,1-6H3,(H,29,31)/b22-14-
InChIKeyJQWNAHOYPLNFCW-HMAPJEAMSA-N
XLogP6.22
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 56.22
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'}

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Related Compounds

(E)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(2-methylphenyl)prop-2-enamide
CID 50860859
(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
(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-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-N-methylprop-2-enamide
CID 132651100
(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
(Z)-N-(2-chlorophenyl)-2-cyano-3-[(4R)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide
CID 99886046
(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
(Z)-2-cyano-N-(4-ethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 132661574
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 132661568
(E)-2-cyano-N-(3,5-dimethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 50858782
(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-(2,4-dichlorophenyl)-3-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 50863635

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2-ethylphenyl)-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2-ethylphenyl)-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide (CID 132664902) is (Z)-2-cyano-N-(2-ethylphenyl)-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2-ethylphenyl)-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2-ethylphenyl)-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide is CCc1ccccc1NC(=O)/C(C#N)=C\c1cc2c(cc1C)N(CC)C(C)(C)CC2C.
What is the InChIKey of (Z)-2-cyano-N-(2-ethylphenyl)-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?
The InChIKey is JQWNAHOYPLNFCW-HMAPJEAMSA-N. The full InChI is InChI=1S/C27H33N3O/c1-7-20-11-9-10-12-24(20)29-26(31)22(17-28)14-21-15-23-19(4)16-27(5,6)30(8-2)25(23)13-18(21)3/h9-15,19H,7-8,16H2,1-6H3,(H,29,31)/b22-14-.
What are the key properties of (Z)-2-cyano-N-(2-ethylphenyl)-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?
(Z)-2-cyano-N-(2-ethylphenyl)-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide has a molecular weight of 415.58 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2-ethylphenyl)-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide is sourced from PubChem (CID 132664902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).