5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-2-nitrobenzaldehyde

C20H20ClN3O5 — CID 22263659

IUPAC5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-2-nitrobenzaldehyde
SMILESO=Cc1cc(OCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H20ClN3O5/c21-17-3-1-15(2-4-17)12-22-7-9-23(10-8-22)20(26)14-29-18-5-6-19(24(27)28)16(11-18)13-25/h1-6,11,13H,7-10,12,14H2
InChIKeyYOXBCUDOHCUOSL-UHFFFAOYSA-N
MW417.85 g/mol
LogP2.78
Rot. Bonds7

About 5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-2-nitrobenzaldehyde

5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-2-nitrobenzaldehyde (PubChem CID 22263659) has the molecular formula C20H20ClN3O5 and a molecular weight of 417.85 g/mol. Its IUPAC name is 5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-2-nitrobenzaldehyde.

Molecular Properties

Compound Name5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-2-nitrobenzaldehyde
PubChem CID22263659
Molecular FormulaC20H20ClN3O5
Molecular Weight417.85 g/mol
Exact Mass417.11
IUPAC Name5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-2-nitrobenzaldehyde
SMILESO=Cc1cc(OCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H20ClN3O5/c21-17-3-1-15(2-4-17)12-22-7-9-23(10-8-22)20(26)14-29-18-5-6-19(24(27)28)16(11-18)13-25/h1-6,11,13H,7-10,12,14H2
InChIKeyYOXBCUDOHCUOSL-UHFFFAOYSA-N
XLogP2.78
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-5-methyl-2-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22264275
2-(2-chloro-4-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22263902
2-(2-acetyl-4-methyl-6-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22264457
3,5-dibromo-2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 22264399
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 2878289
2-(4-chlorophenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52988489
3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 22263976
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 27799061
5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-1H-indole-3-carboxylic acid
CID 22265170
2-nitro-5-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoic acid
CID 102739663
2,4,6-tribromo-3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 22263727
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone
CID 22264972

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-2-nitrobenzaldehyde?
The IUPAC name of 5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-2-nitrobenzaldehyde (CID 22263659) is 5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-2-nitrobenzaldehyde.
What is the SMILES notation for 5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-2-nitrobenzaldehyde?
The canonical SMILES for 5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-2-nitrobenzaldehyde is O=Cc1cc(OCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-2-nitrobenzaldehyde?
The InChIKey is YOXBCUDOHCUOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O5/c21-17-3-1-15(2-4-17)12-22-7-9-23(10-8-22)20(26)14-29-18-5-6-19(24(27)28)16(11-18)13-25/h1-6,11,13H,7-10,12,14H2.
What are the key properties of 5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-2-nitrobenzaldehyde?
5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-2-nitrobenzaldehyde has a molecular weight of 417.85 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-2-nitrobenzaldehyde is sourced from PubChem (CID 22263659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).