N-(2-chlorophenyl)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide

C21H23ClN2O3 — CID 23856499

IUPACN-(2-chlorophenyl)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide
SMILESCOc1cc2c(cc1OC)C(=CC(=O)Nc1ccccc1Cl)NC(C)(C)C2
InChIInChI=1S/C21H23ClN2O3/c1-21(2)12-13-9-18(26-3)19(27-4)10-14(13)17(24-21)11-20(25)23-16-8-6-5-7-15(16)22/h5-11,24H,12H2,1-4H3,(H,23,25)
InChIKeyDOVDLNZMRSLACL-UHFFFAOYSA-N
MW386.88 g/mol
LogP4.26
Rot. Bonds4

About N-(2-chlorophenyl)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide

N-(2-chlorophenyl)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide (PubChem CID 23856499) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide
PubChem CID23856499
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC NameN-(2-chlorophenyl)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide
SMILESCOc1cc2c(cc1OC)C(=CC(=O)Nc1ccccc1Cl)NC(C)(C)C2
InChIInChI=1S/C21H23ClN2O3/c1-21(2)12-13-9-18(26-3)19(27-4)10-14(13)17(24-21)11-20(25)23-16-8-6-5-7-15(16)22/h5-11,24H,12H2,1-4H3,(H,23,25)
InChIKeyDOVDLNZMRSLACL-UHFFFAOYSA-N
XLogP4.26
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6-methoxy-3,3-dimethyl-7-phenylmethoxy-2,4-dihydroisoquinolin-1-ylidene)acetamide
CID 23853064
2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-morpholin-4-ylethanone
CID 657633
(2Z)-N-(4-chlorophenyl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide;hydrochloride
CID 18529790
(2E)-1-(1-adamantyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 22290838
(E)-N-(2-chlorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 9411298
methyl 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate
CID 5172752
(2Z)-1-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[6-methoxy-3,3-dimethyl-7-(methylamino)-2,4-dihydroisoquinolin-1-ylidene]ethanone
CID 142111991
N-(2-chlorophenyl)-2,4,5-trimethoxybenzamide
CID 912702
1-[2-(1-adamantyl)-2-oxoethylidene]-6-methoxy-3,3-dimethyl-2,4-dihydroisoquinoline-7-carboxylic acid
CID 69214750
3,5-dichloro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide
CID 69214072
2-(7-amino-6-chloro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-cyclohexylethanone
CID 69212832
N-(2-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 20787846

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide (CID 23856499) is N-(2-chlorophenyl)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide is COc1cc2c(cc1OC)C(=CC(=O)Nc1ccccc1Cl)NC(C)(C)C2.
What is the InChIKey of N-(2-chlorophenyl)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide?
The InChIKey is DOVDLNZMRSLACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-21(2)12-13-9-18(26-3)19(27-4)10-14(13)17(24-21)11-20(25)23-16-8-6-5-7-15(16)22/h5-11,24H,12H2,1-4H3,(H,23,25).
What are the key properties of N-(2-chlorophenyl)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide?
N-(2-chlorophenyl)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide has a molecular weight of 386.88 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide is sourced from PubChem (CID 23856499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).