N-[(3,4-dimethoxyphenyl)methyl]-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide

C22H26N2O3 — CID 4084988

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide
SMILESCOc1ccc(CNC(=O)C=C2NC(C)(C)Cc3ccccc32)cc1OC
InChIInChI=1S/C22H26N2O3/c1-22(2)13-16-7-5-6-8-17(16)18(24-22)12-21(25)23-14-15-9-10-19(26-3)20(11-15)27-4/h5-12,24H,13-14H2,1-4H3,(H,23,25)
InChIKeyWKIDVLGUJVDFJE-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.29
Rot. Bonds5

About N-[(3,4-dimethoxyphenyl)methyl]-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide (PubChem CID 4084988) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide
PubChem CID4084988
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide
SMILESCOc1ccc(CNC(=O)C=C2NC(C)(C)Cc3ccccc32)cc1OC
InChIInChI=1S/C22H26N2O3/c1-22(2)13-16-7-5-6-8-17(16)18(24-22)12-21(25)23-14-15-9-10-19(26-3)20(11-15)27-4/h5-12,24H,13-14H2,1-4H3,(H,23,25)
InChIKeyWKIDVLGUJVDFJE-UHFFFAOYSA-N
XLogP3.29
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.29
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

N-[(3,4-dimethoxyphenyl)methyl]-2-(2,3,3-trimethyl-4H-isoquinolin-1-ylidene)acetamide
CID 2860860
methyl 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate
CID 5172752
N-(2-chlorophenyl)-2-(6,7-dimethoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide
CID 23856499
2-(6-methoxy-3,3-dimethyl-7-phenylmethoxy-2,4-dihydroisoquinolin-1-ylidene)acetamide
CID 23853064
ethyl (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate
CID 11065621
(3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1,1,1-trifluoropropan-2-one
CID 23251449
(2Z)-N-(4-chlorophenyl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide;hydrochloride
CID 18529790
N-[(4-butoxy-3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55765735
(2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(1,3-thiazol-2-yl)acetamide
CID 6521850
1-cyclododecyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69212093
1-[(3,4-dimethoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
CID 38205613
N-[(3,4-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119674836

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide (CID 4084988) is N-[(3,4-dimethoxyphenyl)methyl]-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide is COc1ccc(CNC(=O)C=C2NC(C)(C)Cc3ccccc32)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide?
The InChIKey is WKIDVLGUJVDFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-22(2)13-16-7-5-6-8-17(16)18(24-22)12-21(25)23-14-15-9-10-19(26-3)20(11-15)27-4/h5-12,24H,13-14H2,1-4H3,(H,23,25).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide has a molecular weight of 366.46 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetamide is sourced from PubChem (CID 4084988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).