2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]benzamide

C20H21N3O3 — CID 134049123

IUPAC2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]benzamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)Nc1ccccc1C(N)=O
InChIInChI=1S/C20H21N3O3/c1-13(24)23-11-10-14-6-2-3-7-15(14)18(23)12-19(25)22-17-9-5-4-8-16(17)20(21)26/h2-9,18H,10-12H2,1H3,(H2,21,26)(H,22,25)
InChIKeySIXRSBVCORVCIA-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.26
Rot. Bonds4

About 2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]benzamide

2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]benzamide (PubChem CID 134049123) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]benzamide.

Molecular Properties

Compound Name2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]benzamide
PubChem CID134049123
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]benzamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)Nc1ccccc1C(N)=O
InChIInChI=1S/C20H21N3O3/c1-13(24)23-11-10-14-6-2-3-7-15(14)18(23)12-19(25)22-17-9-5-4-8-16(17)20(21)26/h2-9,18H,10-12H2,1H3,(H2,21,26)(H,22,25)
InChIKeySIXRSBVCORVCIA-UHFFFAOYSA-N
XLogP2.26
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-(2-chloro-4-methylphenyl)acetamide
CID 134049097
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2,5-dimethoxyphenyl)acetamide
CID 55414232
2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]-N-(1,3-benzodioxol-5-ylmethyl)benzamide
CID 55413382
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-[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
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-[2-(4-bromoanilino)-2-oxoethyl]acetamide
CID 55878621
2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)acetamide
CID 95230355
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(cyclopropylcarbamoylamino)phenyl]acetamide
CID 55531968
N-(2-bromophenyl)-2-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)acetamide
CID 4732430

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]benzamide?
The IUPAC name of 2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]benzamide (CID 134049123) is 2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]benzamide.
What is the SMILES notation for 2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]benzamide?
The canonical SMILES for 2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]benzamide is CC(=O)N1CCc2ccccc2C1CC(=O)Nc1ccccc1C(N)=O.
What is the InChIKey of 2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]benzamide?
The InChIKey is SIXRSBVCORVCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-13(24)23-11-10-14-6-2-3-7-15(14)18(23)12-19(25)22-17-9-5-4-8-16(17)20(21)26/h2-9,18H,10-12H2,1H3,(H2,21,26)(H,22,25).
What are the key properties of 2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]benzamide?
2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]benzamide has a molecular weight of 351.41 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]benzamide is sourced from PubChem (CID 134049123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).