2-(2-chlorophenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone

C22H25ClN4O5 — CID 2972979

IUPAC2-(2-chlorophenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
InChIInChI=1S/C22H25ClN4O5/c23-18-3-1-2-4-21(18)32-16-22(28)26-9-7-24(8-10-26)17-5-6-19(27(29)30)20(15-17)25-11-13-31-14-12-25/h1-6,15H,7-14,16H2
InChIKeyYDHMCGNBOUZUKQ-UHFFFAOYSA-N
MW460.92 g/mol
LogP2.81
Rot. Bonds6

About 2-(2-chlorophenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone

2-(2-chlorophenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 2972979) has the molecular formula C22H25ClN4O5 and a molecular weight of 460.92 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID2972979
Molecular FormulaC22H25ClN4O5
Molecular Weight460.92 g/mol
Exact Mass460.15
IUPAC Name2-(2-chlorophenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(COc1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
InChIInChI=1S/C22H25ClN4O5/c23-18-3-1-2-4-21(18)32-16-22(28)26-9-7-24(8-10-26)17-5-6-19(27(29)30)20(15-17)25-11-13-31-14-12-25/h1-6,15H,7-14,16H2
InChIKeyYDHMCGNBOUZUKQ-UHFFFAOYSA-N
XLogP2.81
TPSA88.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

N-[2-(4-chlorophenoxy)ethyl]-2-nitro-5-piperazin-1-ylaniline
CID 2894562
1-[(4-Bromophenoxy)acetyl]-4-[4-nitro-3-(1-piperidinyl)phenyl]piperazine
CID 2969612
4-(5-{4-[(4-Chlorophenoxy)acetyl]-1-piperazinyl}-2-nitrophenyl)morpholine
CID 2969683
2-(4-Methylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2976358
1-[(4-Chlorophenoxy)acetyl]-4-[4-nitro-3-(1-piperidinyl)phenyl]piperazine
CID 2977373
4-[2-(2-Chloro-4-nitrophenoxy)acetyl]-1,3-dihydroquinoxalin-2-one
CID 3919056
2-(3,5-Dichlorophenoxy)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 132601735
2-(2,4-Dichlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2839033
2-(2-chlorophenoxy)-N-[2-(4-propionyl-1-piperazinyl)phenyl]acetamide
CID 2944012
1-{1-[(2-Chlorophenoxy)acetyl]-3-piperidinyl}-4-(2-methoxyphenyl)piperazine
CID 24792049
2-(4-Chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2870670
1-[(2-Chlorophenoxy)acetyl]-4-[4-nitro-3-(1-piperidinyl)phenyl]piperazine
CID 2974991

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-chlorophenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone (CID 2972979) is 2-(2-chlorophenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chlorophenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-chlorophenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone is O=C(COc1ccccc1Cl)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1.
What is the InChIKey of 2-(2-chlorophenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is YDHMCGNBOUZUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O5/c23-18-3-1-2-4-21(18)32-16-22(28)26-9-7-24(8-10-26)17-5-6-19(27(29)30)20(15-17)25-11-13-31-14-12-25/h1-6,15H,7-14,16H2.
What are the key properties of 2-(2-chlorophenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone?
2-(2-chlorophenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 460.92 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2972979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).