2-[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide

C27H34N4O3 — CID 55414928

IUPAC2-[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)CN1CCN(C(=O)CC2c3ccccc3CCN2C(C)=O)CC1
InChIInChI=1S/C27H34N4O3/c1-3-21-8-5-7-11-24(21)28-26(33)19-29-14-16-30(17-15-29)27(34)18-25-23-10-6-4-9-22(23)12-13-31(25)20(2)32/h4-11,25H,3,12-19H2,1-2H3,(H,28,33)
InChIKeyFKGAKQHUPSVMIK-UHFFFAOYSA-N
MW462.59 g/mol
LogP2.87
Rot. Bonds6

About 2-[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide

2-[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide (PubChem CID 55414928) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 2-[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
PubChem CID55414928
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name2-[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)CN1CCN(C(=O)CC2c3ccccc3CCN2C(C)=O)CC1
InChIInChI=1S/C27H34N4O3/c1-3-21-8-5-7-11-24(21)28-26(33)19-29-14-16-30(17-15-29)27(34)18-25-23-10-6-4-9-22(23)12-13-31(25)20(2)32/h4-11,25H,3,12-19H2,1-2H3,(H,28,33)
InChIKeyFKGAKQHUPSVMIK-UHFFFAOYSA-N
XLogP2.87
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-cyclohexylacetyl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 39762859
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 134044511
N-(2-ethylphenyl)-2-[4-[2-(methylamino)acetyl]piperazin-1-yl]acetamide;hydrochloride
CID 120703347
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-ethylacetamide
CID 134049116
2-[4-(3-aminobutanoyl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 119833554
2-[4-(1-acetylpiperidine-4-carbonyl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022433
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethanone
CID 55473938
N-(2-ethylphenyl)-2-(4-hexanoylpiperazin-1-yl)acetamide
CID 60522003
2-[4-(6-acetamidohexanoyl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 39439879
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone
CID 75463643
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-propylacetamide
CID 134044590

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide?
The IUPAC name of 2-[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide (CID 55414928) is 2-[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide?
The canonical SMILES for 2-[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide is CCc1ccccc1NC(=O)CN1CCN(C(=O)CC2c3ccccc3CCN2C(C)=O)CC1.
What is the InChIKey of 2-[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide?
The InChIKey is FKGAKQHUPSVMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-3-21-8-5-7-11-24(21)28-26(33)19-29-14-16-30(17-15-29)27(34)18-25-23-10-6-4-9-22(23)12-13-31(25)20(2)32/h4-11,25H,3,12-19H2,1-2H3,(H,28,33).
What are the key properties of 2-[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide?
2-[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide has a molecular weight of 462.59 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 55414928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).