2-[(2-methylphenyl)methylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone

C20H23N3O2 — CID 4830072

IUPAC2-[(2-methylphenyl)methylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1ccccc1C=NOCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H23N3O2/c1-17-7-5-6-8-18(17)15-21-25-16-20(24)23-13-11-22(12-14-23)19-9-3-2-4-10-19/h2-10,15H,11-14,16H2,1H3
InChIKeyBQFLEYMBLSHRPO-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.69
Rot. Bonds5

About 2-[(2-methylphenyl)methylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone

2-[(2-methylphenyl)methylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 4830072) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2-methylphenyl)methylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID4830072
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name2-[(2-methylphenyl)methylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCc1ccccc1C=NOCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H23N3O2/c1-17-7-5-6-8-18(17)15-21-25-16-20(24)23-13-11-22(12-14-23)19-9-3-2-4-10-19/h2-10,15H,11-14,16H2,1H3
InChIKeyBQFLEYMBLSHRPO-UHFFFAOYSA-N
XLogP2.69
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-phenylpiperazin-1-yl)-2-(2,4,6-trimethylphenoxy)ethanone
CID 2709723
1-(azepan-1-yl)-2-[(E)-benzylideneamino]oxyethanone
CID 56692418
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-thiophen-2-ylmethylideneamino]oxyethanone
CID 51228020
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[(Z)-(2-methylphenyl)methylideneamino]oxyethanone
CID 7670135
1-(azepan-1-yl)-2-[(2-propan-2-yloxyphenyl)methylideneamino]oxyethanone
CID 78767129
2-[(Z)-(4-methoxyphenyl)methylideneamino]oxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 9334137
2-(2,6-dimethylanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 109002134
2-(2-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 823385
4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]benzaldehyde
CID 2215551
ethyl 4-oxo-4-(4-phenylpiperazin-1-yl)butanoate
CID 60636216
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 40690495

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(2-methylphenyl)methylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone (CID 4830072) is 2-[(2-methylphenyl)methylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(2-methylphenyl)methylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(2-methylphenyl)methylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone is Cc1ccccc1C=NOCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[(2-methylphenyl)methylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is BQFLEYMBLSHRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-17-7-5-6-8-18(17)15-21-25-16-20(24)23-13-11-22(12-14-23)19-9-3-2-4-10-19/h2-10,15H,11-14,16H2,1H3.
What are the key properties of 2-[(2-methylphenyl)methylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone?
2-[(2-methylphenyl)methylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 337.42 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 4830072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).