1-(4-benzhydrylpiperazin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone

C24H24N4O4 — CID 27027721

IUPAC1-(4-benzhydrylpiperazin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone
SMILESO=C(COc1cccnc1[N+](=O)[O-])N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C24H24N4O4/c29-22(18-32-21-12-7-13-25-24(21)28(30)31)26-14-16-27(17-15-26)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,23H,14-18H2
InChIKeyDWUXGITZTAOXGQ-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.30
Rot. Bonds7

About 1-(4-benzhydrylpiperazin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone

1-(4-benzhydrylpiperazin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone (PubChem CID 27027721) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone
PubChem CID27027721
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone
SMILESO=C(COc1cccnc1[N+](=O)[O-])N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C24H24N4O4/c29-22(18-32-21-12-7-13-25-24(21)28(30)31)26-14-16-27(17-15-26)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,23H,14-18H2
InChIKeyDWUXGITZTAOXGQ-UHFFFAOYSA-N
XLogP3.30
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzylpiperidin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 3300095
1-(4-benzhydrylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 4945471
2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]benzamide
CID 38859014
1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 1390511
N-benzhydryl-N-methyl-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 29347080
1-(4-benzhydrylpiperazin-1-yl)-2-(2,4-dimethylphenoxy)ethanone
CID 4945472
1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylphenoxy)ethanone
CID 2893693
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-[(2-nitro-3-pyridinyl)oxy]ethanone
CID 27968751
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone
CID 4186443
(2S)-2-[(2-nitro-3-pyridinyl)oxy]-2-phenyl-1-piperidin-1-ylethanone
CID 40657752
1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride
CID 2893953
1-(4-benzhydrylpiperazin-1-yl)-2-(2-nitrophenyl)sulfanylethanone
CID 4845487

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone (CID 27027721) is 1-(4-benzhydrylpiperazin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone is O=C(COc1cccnc1[N+](=O)[O-])N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
The InChIKey is DWUXGITZTAOXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c29-22(18-32-21-12-7-13-25-24(21)28(30)31)26-14-16-27(17-15-26)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-13,23H,14-18H2.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone?
1-(4-benzhydrylpiperazin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone has a molecular weight of 432.48 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone is sourced from PubChem (CID 27027721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).