2-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C27H37N3O2 — CID 86895046

IUPAC2-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCCOCCN1CCN(CC(=O)N2Cc3ccccc3C(c3ccccc3)C2)CC1CC
InChIInChI=1S/C27H37N3O2/c1-3-24-19-28(14-15-29(24)16-17-32-4-2)21-27(31)30-18-23-12-8-9-13-25(23)26(20-30)22-10-6-5-7-11-22/h5-13,24,26H,3-4,14-21H2,1-2H3
InChIKeyQCFYXULLDXDUAS-UHFFFAOYSA-N
MW435.61 g/mol
LogP3.59
Rot. Bonds8

About 2-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 86895046) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is 2-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID86895046
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Name2-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCCOCCN1CCN(CC(=O)N2Cc3ccccc3C(c3ccccc3)C2)CC1CC
InChIInChI=1S/C27H37N3O2/c1-3-24-19-28(14-15-29(24)16-17-32-4-2)21-27(31)30-18-23-12-8-9-13-25(23)26(20-30)22-10-6-5-7-11-22/h5-13,24,26H,3-4,14-21H2,1-2H3
InChIKeyQCFYXULLDXDUAS-UHFFFAOYSA-N
XLogP3.59
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

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Related Compounds

1-(2,3-dihydroindol-1-yl)-2-[(3R)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]ethanone
CID 95332942
2-[(3R)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 95317623
2-(4-ethylsulfonylpiperazin-1-yl)-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86874149
1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 155141140
2-chloro-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 96582197
2-chloro-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 71758717
1-(4-benzylpiperazin-1-yl)-2-[4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]ethanone
CID 86895019
2-[4-(3-fluorobenzoyl)piperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 136577708
1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
CID 86894386
2-phenoxy-1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 37111198
2-[4-[2-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86877015
2-[ethyl(1-ethylsulfonylpropan-2-yl)amino]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86946339

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 86895046) is 2-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CCOCCN1CCN(CC(=O)N2Cc3ccccc3C(c3ccccc3)C2)CC1CC.
What is the InChIKey of 2-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is QCFYXULLDXDUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-3-24-19-28(14-15-29(24)16-17-32-4-2)21-27(31)30-18-23-12-8-9-13-25(23)26(20-30)22-10-6-5-7-11-22/h5-13,24,26H,3-4,14-21H2,1-2H3.
What are the key properties of 2-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 435.61 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 86895046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).