N-(2-chloro-4,6-dimethylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide

C20H21ClN2O2 — CID 108948145

IUPACN-(2-chloro-4,6-dimethylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
SMILESCc1cc(C)c(NC(=O)CC(=O)N2CCc3ccccc3C2)c(Cl)c1
InChIInChI=1S/C20H21ClN2O2/c1-13-9-14(2)20(17(21)10-13)22-18(24)11-19(25)23-8-7-15-5-3-4-6-16(15)12-23/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,22,24)
InChIKeyYYDWNZWFVSPUJR-UHFFFAOYSA-N
MW356.85 g/mol
LogP3.87
Rot. Bonds3

About N-(2-chloro-4,6-dimethylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide

N-(2-chloro-4,6-dimethylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide (PubChem CID 108948145) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
PubChem CID108948145
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC NameN-(2-chloro-4,6-dimethylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
SMILESCc1cc(C)c(NC(=O)CC(=O)N2CCc3ccccc3C2)c(Cl)c1
InChIInChI=1S/C20H21ClN2O2/c1-13-9-14(2)20(17(21)10-13)22-18(24)11-19(25)23-8-7-15-5-3-4-6-16(15)12-23/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,22,24)
InChIKeyYYDWNZWFVSPUJR-UHFFFAOYSA-N
XLogP3.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.87
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-chloro-4,6-dimethylphenyl)-1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
CID 108977280
N-(3-acetamidophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108948166
N-(2-chloro-4,6-dimethylphenyl)-2-(3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 8686364
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]-3-oxopropanamide
CID 108945714
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxopropanamide
CID 108948179
(3S)-2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 51540000
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxyphenyl)-3-oxopropanamide
CID 108948151
N-(2-chloro-4,6-dimethylphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108990632
N-(2-chloro-4,6-dimethylphenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetamide
CID 18137943
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
CID 108944341
2-chloro-N-(2-chloro-4,6-dimethylphenyl)acetamide
CID 2110931
N-(2-cyanophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108948209

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide?
The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide (CID 108948145) is N-(2-chloro-4,6-dimethylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide.
What is the SMILES notation for N-(2-chloro-4,6-dimethylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide?
The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide is Cc1cc(C)c(NC(=O)CC(=O)N2CCc3ccccc3C2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4,6-dimethylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide?
The InChIKey is YYDWNZWFVSPUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-13-9-14(2)20(17(21)10-13)22-18(24)11-19(25)23-8-7-15-5-3-4-6-16(15)12-23/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,22,24).
What are the key properties of N-(2-chloro-4,6-dimethylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide?
N-(2-chloro-4,6-dimethylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide has a molecular weight of 356.85 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dimethylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide is sourced from PubChem (CID 108948145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).