2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(3-cyanophenyl)methyl]-N-methylacetamide

C22H23N3O2 — CID 55580201

IUPAC2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(3-cyanophenyl)methyl]-N-methylacetamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C22H23N3O2/c1-16(26)25-11-10-19-8-3-4-9-20(19)21(25)13-22(27)24(2)15-18-7-5-6-17(12-18)14-23/h3-9,12,21H,10-11,13,15H2,1-2H3
InChIKeyMKXZQPDHFPETNV-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.05
Rot. Bonds4

About 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(3-cyanophenyl)methyl]-N-methylacetamide

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(3-cyanophenyl)methyl]-N-methylacetamide (PubChem CID 55580201) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(3-cyanophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(3-cyanophenyl)methyl]-N-methylacetamide
PubChem CID55580201
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(3-cyanophenyl)methyl]-N-methylacetamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C22H23N3O2/c1-16(26)25-11-10-19-8-3-4-9-20(19)21(25)13-22(27)24(2)15-18-7-5-6-17(12-18)14-23/h3-9,12,21H,10-11,13,15H2,1-2H3
InChIKeyMKXZQPDHFPETNV-UHFFFAOYSA-N
XLogP3.05
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(cyclopropylmethyl)-N-methylacetamide
CID 97313173
5-[[[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 125151359
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(4-methoxyphenyl)methyl]-N-prop-2-enylacetamide
CID 55917693
2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916
2-[2-[1-(3-cyanobenzoyl)azetidin-3-yl]-3,4-dihydro-1H-isoquinolin-1-yl]-N,N-dimethylacetamide
CID 24734398
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-methyl-N-[1-(4-methylphenyl)ethyl]acetamide
CID 134054293
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-ethylacetamide
CID 134049116
N-[(3-cyanophenyl)methyl]-2-(2-hydroxyphenyl)-N-methylacetamide
CID 78916774
(1R)-N-[(1S)-1-(3-cyanophenyl)ethyl]-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97088774
N-[(3-cyanophenyl)methyl]-N-methylazepane-1-carboxamide
CID 79152015
N-[(3-cyanophenyl)methyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 47024081
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(3-chloro-4-cyanophenyl)acetamide
CID 55413091

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(3-cyanophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(3-cyanophenyl)methyl]-N-methylacetamide (CID 55580201) is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(3-cyanophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(3-cyanophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(3-cyanophenyl)methyl]-N-methylacetamide is CC(=O)N1CCc2ccccc2C1CC(=O)N(C)Cc1cccc(C#N)c1.
What is the InChIKey of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(3-cyanophenyl)methyl]-N-methylacetamide?
The InChIKey is MKXZQPDHFPETNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-16(26)25-11-10-19-8-3-4-9-20(19)21(25)13-22(27)24(2)15-18-7-5-6-17(12-18)14-23/h3-9,12,21H,10-11,13,15H2,1-2H3.
What are the key properties of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(3-cyanophenyl)methyl]-N-methylacetamide?
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(3-cyanophenyl)methyl]-N-methylacetamide has a molecular weight of 361.45 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[(3-cyanophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 55580201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).