N-(4-chlorophenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide

C20H21ClN2O — CID 760624

IUPACN-(4-chlorophenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide
SMILESCN1C(=CC(=O)Nc2ccc(Cl)cc2)c2ccccc2CC1(C)C
InChIInChI=1S/C20H21ClN2O/c1-20(2)13-14-6-4-5-7-17(14)18(23(20)3)12-19(24)22-16-10-8-15(21)9-11-16/h4-12H,13H2,1-3H3,(H,22,24)
InChIKeyLDCABCUQAIBQFL-UHFFFAOYSA-N
MW340.85 g/mol
LogP4.59
Rot. Bonds2

About N-(4-chlorophenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide

N-(4-chlorophenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide (PubChem CID 760624) has the molecular formula C20H21ClN2O and a molecular weight of 340.85 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide
PubChem CID760624
Molecular FormulaC20H21ClN2O
Molecular Weight340.85 g/mol
Exact Mass340.13
IUPAC NameN-(4-chlorophenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide
SMILESCN1C(=CC(=O)Nc2ccc(Cl)cc2)c2ccccc2CC1(C)C
InChIInChI=1S/C20H21ClN2O/c1-20(2)13-14-6-4-5-7-17(14)18(23(20)3)12-19(24)22-16-10-8-15(21)9-11-16/h4-12H,13H2,1-3H3,(H,22,24)
InChIKeyLDCABCUQAIBQFL-UHFFFAOYSA-N
XLogP4.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(4-chlorophenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-N-(4-chlorophenyl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide;hydrochloride
CID 18529790
N-[(3,4-dimethoxyphenyl)methyl]-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide
CID 2860860
N-(4-chlorophenyl)-2-(2,2,6,6-tetramethylpiperidin-4-ylidene)acetamide
CID 22755887
N-(4-chlorophenyl)-2-[[(5R)-5-ethyl-3,5-dimethyl-4-oxo-6H-benzo[h]quinazolin-2-yl]sulfanyl]acetamide
CID 1492110
(E)-3-(benzylamino)-N-(4-chlorophenyl)but-2-enamide
CID 6346285
N'-(4-chlorophenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]oxamide
CID 90581292
N-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3921971
(15R)-N-(4-chlorophenyl)-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
CID 1101014
N-(4-chlorophenyl)-2-[(9S)-9-ethyl-9-methyl-13-methylsulfanyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-15-yl]acetamide
CID 51551120
N-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 846926
N-(4-chlorophenyl)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide
CID 4737197
4-[4-(4-chlorophenyl)anilino]-4-oxobut-2-enoic acid
CID 745490

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide (CID 760624) is N-(4-chlorophenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide is CN1C(=CC(=O)Nc2ccc(Cl)cc2)c2ccccc2CC1(C)C.
What is the InChIKey of N-(4-chlorophenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide?
The InChIKey is LDCABCUQAIBQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O/c1-20(2)13-14-6-4-5-7-17(14)18(23(20)3)12-19(24)22-16-10-8-15(21)9-11-16/h4-12H,13H2,1-3H3,(H,22,24).
What are the key properties of N-(4-chlorophenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide?
N-(4-chlorophenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide has a molecular weight of 340.85 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide is sourced from PubChem (CID 760624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).