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

C22H25N5O7 — CID 4589175

IUPAC1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
InChIInChI=1S/C22H25N5O7/c28-22(16-34-19-4-1-17(2-5-19)26(29)30)25-9-7-23(8-10-25)18-3-6-20(27(31)32)21(15-18)24-11-13-33-14-12-24/h1-6,15H,7-14,16H2
InChIKeyCAAXWQZUCJQWRW-UHFFFAOYSA-N
MW471.47 g/mol
LogP2.07
Rot. Bonds7

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

1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone (PubChem CID 4589175) has the molecular formula C22H25N5O7 and a molecular weight of 471.47 g/mol. Its IUPAC name is 1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
PubChem CID4589175
Molecular FormulaC22H25N5O7
Molecular Weight471.47 g/mol
Exact Mass471.18
IUPAC Name1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
InChIInChI=1S/C22H25N5O7/c28-22(16-34-19-4-1-17(2-5-19)26(29)30)25-9-7-23(8-10-25)18-3-6-20(27(31)32)21(15-18)24-11-13-33-14-12-24/h1-6,15H,7-14,16H2
InChIKeyCAAXWQZUCJQWRW-UHFFFAOYSA-N
XLogP2.07
TPSA131.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

2-(3,5-dimethylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 4268750
1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 2979481
4-(3-morpholin-4-yl-4-nitrophenyl)morpholine
CID 2829644
[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 4282035
[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 2948091
1-morpholin-4-yl-2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 2867505
2-(2-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 2974991
N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]acetamide
CID 5104311
2-(4-nitrophenoxy)-1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]ethanone
CID 3461803
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenoxyphenoxy)ethanone
CID 26023012
3-fluoro-4-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]benzonitrile
CID 2968393
2-(2,5-dimethylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2911845

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone?
The IUPAC name of 1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone (CID 4589175) is 1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone?
The canonical SMILES for 1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone is O=C(COc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1.
What is the InChIKey of 1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone?
The InChIKey is CAAXWQZUCJQWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O7/c28-22(16-34-19-4-1-17(2-5-19)26(29)30)25-9-7-23(8-10-25)18-3-6-20(27(31)32)21(15-18)24-11-13-33-14-12-24/h1-6,15H,7-14,16H2.
What are the key properties of 1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone?
1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone has a molecular weight of 471.47 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone is sourced from PubChem (CID 4589175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).