N-(2,4-dichlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanamide

C20H20Cl2N2O2 — CID 108964026

IUPACN-(2,4-dichlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanamide
SMILESCC(C)(C(=O)Nc1ccc(Cl)cc1Cl)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H20Cl2N2O2/c1-20(2,18(25)23-17-8-7-15(21)11-16(17)22)19(26)24-10-9-13-5-3-4-6-14(13)12-24/h3-8,11H,9-10,12H2,1-2H3,(H,23,25)
InChIKeyNPVVFNMTHKHMAQ-UHFFFAOYSA-N
MW391.30 g/mol
LogP4.54
Rot. Bonds3

About N-(2,4-dichlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanamide

N-(2,4-dichlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanamide (PubChem CID 108964026) has the molecular formula C20H20Cl2N2O2 and a molecular weight of 391.30 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanamide
PubChem CID108964026
Molecular FormulaC20H20Cl2N2O2
Molecular Weight391.30 g/mol
Exact Mass390.09
IUPAC NameN-(2,4-dichlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanamide
SMILESCC(C)(C(=O)Nc1ccc(Cl)cc1Cl)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H20Cl2N2O2/c1-20(2,18(25)23-17-8-7-15(21)11-16(17)22)19(26)24-10-9-13-5-3-4-6-14(13)12-24/h3-8,11H,9-10,12H2,1-2H3,(H,23,25)
InChIKeyNPVVFNMTHKHMAQ-UHFFFAOYSA-N
XLogP4.54
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dichlorophenyl)-2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanamide
CID 108958896
N-(2,4-dichlorophenyl)-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
CID 108959269
N-(2,4-dichlorophenyl)-2,2-dimethyl-3-(3-methylpiperidin-1-yl)-3-oxopropanamide
CID 108966816
N-(2-chlorophenyl)-N'-(2,4-dichlorophenyl)-2,2-dimethylpropanediamide
CID 108968895
ethyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108964031
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-quinolin-8-ylpropanamide
CID 108964021
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxo-N-propylpropanamide
CID 108957012
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 5197459
3-(5-chloro-2-methylanilino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 109024452
2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 71668783
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-morpholin-4-ylpropane-1,3-dione
CID 108959834
N-(2,5-dichlorophenyl)-3-(3,4-dihydro-2H-quinolin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108967778

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanamide?
The IUPAC name of N-(2,4-dichlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanamide (CID 108964026) is N-(2,4-dichlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanamide is CC(C)(C(=O)Nc1ccc(Cl)cc1Cl)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-(2,4-dichlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanamide?
The InChIKey is NPVVFNMTHKHMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O2/c1-20(2,18(25)23-17-8-7-15(21)11-16(17)22)19(26)24-10-9-13-5-3-4-6-14(13)12-24/h3-8,11H,9-10,12H2,1-2H3,(H,23,25).
What are the key properties of N-(2,4-dichlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanamide?
N-(2,4-dichlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanamide has a molecular weight of 391.30 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanamide is sourced from PubChem (CID 108964026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).