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

C24H27N3O — CID 132656140

IUPAC(Z)-N-benzyl-2-cyano-3-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
SMILESCC1CC(C)(C)N(C)c2ccc(/C=C(/C#N)C(=O)NCc3ccccc3)cc21
InChIInChI=1S/C24H27N3O/c1-17-14-24(2,3)27(4)22-11-10-19(13-21(17)22)12-20(15-25)23(28)26-16-18-8-6-5-7-9-18/h5-13,17H,14,16H2,1-4H3,(H,26,28)/b20-12-
InChIKeyQIIITSRQZLUFFV-NDENLUEZSA-N
MW373.50 g/mol
LogP4.63
Rot. Bonds4

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

(Z)-N-benzyl-2-cyano-3-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide (PubChem CID 132656140) has the molecular formula C24H27N3O and a molecular weight of 373.50 g/mol. Its IUPAC name is (Z)-N-benzyl-2-cyano-3-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzyl-2-cyano-3-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
PubChem CID132656140
Molecular FormulaC24H27N3O
Molecular Weight373.50 g/mol
Exact Mass373.22
IUPAC Name(Z)-N-benzyl-2-cyano-3-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
SMILESCC1CC(C)(C)N(C)c2ccc(/C=C(/C#N)C(=O)NCc3ccccc3)cc21
InChIInChI=1S/C24H27N3O/c1-17-14-24(2,3)27(4)22-11-10-19(13-21(17)22)12-20(15-25)23(28)26-16-18-8-6-5-7-9-18/h5-13,17H,14,16H2,1-4H3,(H,26,28)/b20-12-
InChIKeyQIIITSRQZLUFFV-NDENLUEZSA-N
XLogP4.63
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.63
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

(Z)-N-(2-chlorophenyl)-2-cyano-3-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 132659863
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[(4S)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide
CID 99885305
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[(4R)-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]prop-2-enamide
CID 99885331
(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
N-benzyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 5014584
(Z)-2-cyano-N-(3-methylphenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 132661563
(Z)-N-benzyl-2-cyano-3-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 124656977
(Z)-N-(4-chlorophenyl)-2-cyano-3-[(4R)-2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]prop-2-enamide
CID 125043225
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 132661568
(Z)-3-(4-acetamidophenyl)-N-benzyl-2-cyanoprop-2-enamide
CID 2382425
(Z)-3-[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 99886625

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-2-cyano-3-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?
The IUPAC name of (Z)-N-benzyl-2-cyano-3-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide (CID 132656140) is (Z)-N-benzyl-2-cyano-3-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-benzyl-2-cyano-3-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-benzyl-2-cyano-3-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide is CC1CC(C)(C)N(C)c2ccc(/C=C(/C#N)C(=O)NCc3ccccc3)cc21.
What is the InChIKey of (Z)-N-benzyl-2-cyano-3-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?
The InChIKey is QIIITSRQZLUFFV-NDENLUEZSA-N. The full InChI is InChI=1S/C24H27N3O/c1-17-14-24(2,3)27(4)22-11-10-19(13-21(17)22)12-20(15-25)23(28)26-16-18-8-6-5-7-9-18/h5-13,17H,14,16H2,1-4H3,(H,26,28)/b20-12-.
What are the key properties of (Z)-N-benzyl-2-cyano-3-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?
(Z)-N-benzyl-2-cyano-3-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide has a molecular weight of 373.50 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzyl-2-cyano-3-(1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide is sourced from PubChem (CID 132656140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).