1-(4-benzylpiperazin-1-yl)-2-[4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]ethanone

C22H36N4O2 — CID 86895019

IUPAC1-(4-benzylpiperazin-1-yl)-2-[4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]ethanone
SMILESCCOCCN1CCN(CC(=O)N2CCN(Cc3ccccc3)CC2)CC1C
InChIInChI=1S/C22H36N4O2/c1-3-28-16-15-25-12-11-24(17-20(25)2)19-22(27)26-13-9-23(10-14-26)18-21-7-5-4-6-8-21/h4-8,20H,3,9-19H2,1-2H3
InChIKeyPKQOBMXAOZYXKI-UHFFFAOYSA-N
MW388.56 g/mol
LogP1.37
Rot. Bonds8

About 1-(4-benzylpiperazin-1-yl)-2-[4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]ethanone

1-(4-benzylpiperazin-1-yl)-2-[4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]ethanone (PubChem CID 86895019) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-[4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]ethanone
PubChem CID86895019
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-[4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]ethanone
SMILESCCOCCN1CCN(CC(=O)N2CCN(Cc3ccccc3)CC2)CC1C
InChIInChI=1S/C22H36N4O2/c1-3-28-16-15-25-12-11-24(17-20(25)2)19-22(27)26-13-9-23(10-14-26)18-21-7-5-4-6-8-21/h4-8,20H,3,9-19H2,1-2H3
InChIKeyPKQOBMXAOZYXKI-UHFFFAOYSA-N
XLogP1.37
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-(3-methylpiperidin-1-yl)ethanone
CID 109002007
(2R)-4-[(1-benzylimidazol-2-yl)methyl]-1-(2-ethoxyethyl)-2-methylpiperazine
CID 124741311
N-benzyl-2-[4-(2-methoxyethyl)-3-methylpiperazin-1-yl]-N-methylacetamide
CID 56802282
1-(azetidin-1-yl)-2-[(3S)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]ethanone
CID 95331832
3-[[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]benzonitrile
CID 95346828
2-[(3R)-4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 95317623
2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010
2-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 95352390
2-[[(3R)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]methyl]quinazolin-4-amine
CID 124741589
1-(4-benzylpiperazin-1-yl)butan-1-one
CID 874457
2-[4-(2-ethoxyethyl)-3-ethylpiperazin-1-yl]-1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 86895046
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]ethanone (CID 86895019) is 1-(4-benzylpiperazin-1-yl)-2-[4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]ethanone is CCOCCN1CCN(CC(=O)N2CCN(Cc3ccccc3)CC2)CC1C.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]ethanone?
The InChIKey is PKQOBMXAOZYXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-3-28-16-15-25-12-11-24(17-20(25)2)19-22(27)26-13-9-23(10-14-26)18-21-7-5-4-6-8-21/h4-8,20H,3,9-19H2,1-2H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]ethanone?
1-(4-benzylpiperazin-1-yl)-2-[4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]ethanone has a molecular weight of 388.56 g/mol, XLogP of 1.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-[4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 86895019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).