N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide

C19H19ClN2O3 — CID 108525666

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H19ClN2O3/c1-12-9-16(17(25-2)10-15(12)20)21-18(23)19(24)22-8-7-13-5-3-4-6-14(13)11-22/h3-6,9-10H,7-8,11H2,1-2H3,(H,21,23)
InChIKeyOIUJZJRDXWFDLF-UHFFFAOYSA-N
MW358.83 g/mol
LogP3.18
Rot. Bonds2

About N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide

N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide (PubChem CID 108525666) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
PubChem CID108525666
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H19ClN2O3/c1-12-9-16(17(25-2)10-15(12)20)21-18(23)19(24)22-8-7-13-5-3-4-6-14(13)11-22/h3-6,9-10H,7-8,11H2,1-2H3,(H,21,23)
InChIKeyOIUJZJRDXWFDLF-UHFFFAOYSA-N
XLogP3.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 23934669
methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]amino]benzoate
CID 108512427
2-(4-chloro-2,5-dimethoxyanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 47005253
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide
CID 108523071
N-(4-chloro-2,5-dimethoxyphenyl)-N'-(4-chloro-2-methoxy-5-methylphenyl)oxamide
CID 108532266
ethyl 1-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoacetyl]piperidine-4-carboxylate
CID 108504305
N-(2-chloro-5-nitrophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108513495
N-(4-chloro-2-methoxy-5-methylphenyl)-N'-(4-methylpiperazin-1-yl)oxamide
CID 108532474
N-(4-chloro-2-methoxy-5-methylphenyl)-N'-(2,6-dichlorophenyl)oxamide
CID 108532298
N'-(4-chloro-2-methoxy-5-methylphenyl)-N-(2-morpholin-4-ylphenyl)oxamide
CID 108527534
N'-(4-chloro-2-methoxy-5-methylphenyl)-N-(2-ethylphenyl)oxamide
CID 108530380
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(2,3-dihydro-1H-inden-1-ylamino)propanamide
CID 42926295

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide (CID 108525666) is N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide is COc1cc(Cl)c(C)cc1NC(=O)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide?
The InChIKey is OIUJZJRDXWFDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c1-12-9-16(17(25-2)10-15(12)20)21-18(23)19(24)22-8-7-13-5-3-4-6-14(13)11-22/h3-6,9-10H,7-8,11H2,1-2H3,(H,21,23).
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide?
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide has a molecular weight of 358.83 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide is sourced from PubChem (CID 108525666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).