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

C22H27N3O2 — CID 113131714

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[4-(dimethylamino)phenyl]acetamide
SMILESCC(=O)N(CCC(=O)N1CCc2ccccc2C1)c1ccc(N(C)C)cc1
InChIInChI=1S/C22H27N3O2/c1-17(26)25(21-10-8-20(9-11-21)23(2)3)15-13-22(27)24-14-12-18-6-4-5-7-19(18)16-24/h4-11H,12-16H2,1-3H3
InChIKeyJWEMYLOOVNXDRD-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.08
Rot. Bonds5

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[4-(dimethylamino)phenyl]acetamide (PubChem CID 113131714) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[4-(dimethylamino)phenyl]acetamide
PubChem CID113131714
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[4-(dimethylamino)phenyl]acetamide
SMILESCC(=O)N(CCC(=O)N1CCc2ccccc2C1)c1ccc(N(C)C)cc1
InChIInChI=1S/C22H27N3O2/c1-17(26)25(21-10-8-20(9-11-21)23(2)3)15-13-22(27)24-14-12-18-6-4-5-7-19(18)16-24/h4-11H,12-16H2,1-3H3
InChIKeyJWEMYLOOVNXDRD-UHFFFAOYSA-N
XLogP3.08
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3,4-dimethylphenyl)acetamide
CID 113124503
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)-2-[4-(dimethylamino)phenyl]ethanone
CID 90895697
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(N-methylanilino)propan-1-one
CID 109024426
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
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3-phenylpropyl)acetamide
CID 113122234
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)acetamide
CID 113168278
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)acetamide
CID 113174390
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-phenylacetamide
CID 113123354
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
N-[4-(dimethylamino)phenyl]-N-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]acetamide
CID 113131813

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[4-(dimethylamino)phenyl]acetamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[4-(dimethylamino)phenyl]acetamide (CID 113131714) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[4-(dimethylamino)phenyl]acetamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[4-(dimethylamino)phenyl]acetamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[4-(dimethylamino)phenyl]acetamide is CC(=O)N(CCC(=O)N1CCc2ccccc2C1)c1ccc(N(C)C)cc1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[4-(dimethylamino)phenyl]acetamide?
The InChIKey is JWEMYLOOVNXDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-17(26)25(21-10-8-20(9-11-21)23(2)3)15-13-22(27)24-14-12-18-6-4-5-7-19(18)16-24/h4-11H,12-16H2,1-3H3.
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[4-(dimethylamino)phenyl]acetamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 365.48 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 113131714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).