2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-chloro-4-methylphenyl)acetamide

C20H21ClN2O2 — CID 134049097

IUPAC2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-chloro-4-methylphenyl)acetamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)Nc1ccc(C)cc1Cl
InChIInChI=1S/C20H21ClN2O2/c1-13-7-8-18(17(21)11-13)22-20(25)12-19-16-6-4-3-5-15(16)9-10-23(19)14(2)24/h3-8,11,19H,9-10,12H2,1-2H3,(H,22,25)
InChIKeyNDUMNRGMJWTCRA-UHFFFAOYSA-N
MW356.85 g/mol
LogP4.12
Rot. Bonds3

About 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-chloro-4-methylphenyl)acetamide

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-chloro-4-methylphenyl)acetamide (PubChem CID 134049097) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-chloro-4-methylphenyl)acetamide
PubChem CID134049097
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-chloro-4-methylphenyl)acetamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)Nc1ccc(C)cc1Cl
InChIInChI=1S/C20H21ClN2O2/c1-13-7-8-18(17(21)11-13)22-20(25)12-19-16-6-4-3-5-15(16)9-10-23(19)14(2)24/h3-8,11,19H,9-10,12H2,1-2H3,(H,22,25)
InChIKeyNDUMNRGMJWTCRA-UHFFFAOYSA-N
XLogP4.12
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 ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]benzamide
CID 134049123
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2,5-dimethoxyphenyl)acetamide
CID 55414232
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-ethylacetamide
CID 134049116
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(3-chloro-4-cyanophenyl)acetamide
CID 55413091
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-(4-bromoanilino)-2-oxoethyl]acetamide
CID 55878621
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-propylacetamide
CID 134044590
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 75869209
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 134044469
2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]acetamide
CID 97309302
2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)acetamide
CID 95230355
N-[4-[[2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]amino]phenyl]azepane-1-carboxamide
CID 95594247
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide
CID 78817959

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-chloro-4-methylphenyl)acetamide (CID 134049097) is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-chloro-4-methylphenyl)acetamide is CC(=O)N1CCc2ccccc2C1CC(=O)Nc1ccc(C)cc1Cl.
What is the InChIKey of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-chloro-4-methylphenyl)acetamide?
The InChIKey is NDUMNRGMJWTCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-13-7-8-18(17(21)11-13)22-20(25)12-19-16-6-4-3-5-15(16)9-10-23(19)14(2)24/h3-8,11,19H,9-10,12H2,1-2H3,(H,22,25).
What are the key properties of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-chloro-4-methylphenyl)acetamide?
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-chloro-4-methylphenyl)acetamide has a molecular weight of 356.85 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 134049097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).