N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3,4-dimethylphenyl)acetamide

C22H26N2O2 — CID 113124503

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3,4-dimethylphenyl)acetamide
SMILESCC(=O)N(CCC(=O)N1CCc2ccccc2C1)c1ccc(C)c(C)c1
InChIInChI=1S/C22H26N2O2/c1-16-8-9-21(14-17(16)2)24(18(3)25)13-11-22(26)23-12-10-19-6-4-5-7-20(19)15-23/h4-9,14H,10-13,15H2,1-3H3
InChIKeyIWKDILXKUBNCHZ-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.63
Rot. Bonds4

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3,4-dimethylphenyl)acetamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 113124503) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3,4-dimethylphenyl)acetamide
PubChem CID113124503
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3,4-dimethylphenyl)acetamide
SMILESCC(=O)N(CCC(=O)N1CCc2ccccc2C1)c1ccc(C)c(C)c1
InChIInChI=1S/C22H26N2O2/c1-16-8-9-21(14-17(16)2)24(18(3)25)13-11-22(26)23-12-10-19-6-4-5-7-20(19)15-23/h4-9,14H,10-13,15H2,1-3H3
InChIKeyIWKDILXKUBNCHZ-UHFFFAOYSA-N
XLogP3.63
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)acetamide
CID 113168278
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 113131714
N-(3,4-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]acetamide
CID 113124481
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3-methylphenyl)acetamide
CID 113123798
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-propan-2-ylacetamide
CID 113115154
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(N-methylanilino)propan-1-one
CID 109024426
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3-phenylpropyl)acetamide
CID 113122234
N-(4-bromophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]acetamide
CID 113172957
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)acetamide
CID 113169787
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(dimethylamino)ethylamino]propan-1-one
CID 109016367
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)acetamide
CID 113174390

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3,4-dimethylphenyl)acetamide (CID 113124503) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3,4-dimethylphenyl)acetamide is CC(=O)N(CCC(=O)N1CCc2ccccc2C1)c1ccc(C)c(C)c1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is IWKDILXKUBNCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-16-8-9-21(14-17(16)2)24(18(3)25)13-11-22(26)23-12-10-19-6-4-5-7-20(19)15-23/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3,4-dimethylphenyl)acetamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 350.46 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 113124503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).