1-morpholin-4-yl-2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone

C21H31N5O4 — CID 2867505

IUPAC1-morpholin-4-yl-2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1)N1CCOCC1
InChIInChI=1S/C21H31N5O4/c27-21(25-12-14-30-15-13-25)17-22-8-10-23(11-9-22)18-4-5-19(26(28)29)20(16-18)24-6-2-1-3-7-24/h4-5,16H,1-3,6-15,17H2
InChIKeyVLVAXPMMXSENEM-UHFFFAOYSA-N
MW417.51 g/mol
LogP1.57
Rot. Bonds5

About 1-morpholin-4-yl-2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone

1-morpholin-4-yl-2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone (PubChem CID 2867505) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-morpholin-4-yl-2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-morpholin-4-yl-2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
PubChem CID2867505
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC Name1-morpholin-4-yl-2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1)N1CCOCC1
InChIInChI=1S/C21H31N5O4/c27-21(25-12-14-30-15-13-25)17-22-8-10-23(11-9-22)18-4-5-19(26(28)29)20(16-18)24-6-2-1-3-7-24/h4-5,16H,1-3,6-15,17H2
InChIKeyVLVAXPMMXSENEM-UHFFFAOYSA-N
XLogP1.57
TPSA82.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.57
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'}

Analyze 1-morpholin-4-yl-2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-morpholin-4-yl-4-nitrophenyl)morpholine
CID 2829644
3-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-nitrobenzonitrile
CID 133478994
4-nitro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]benzonitrile
CID 133478631
4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid
CID 166791983
1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 2979481
2-(1-adamantyl)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 2951905
1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 4589175
2-(3,5-dimethylphenoxy)-1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 4268750
1-benzyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
CID 168512953
2-(2-chlorophenoxy)-1-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 2974991
2-[4-(2,4-dinitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 35416858
(4-bromophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2887650

Frequently Asked Questions

What is the IUPAC name of 1-morpholin-4-yl-2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-morpholin-4-yl-2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone (CID 2867505) is 1-morpholin-4-yl-2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-morpholin-4-yl-2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-morpholin-4-yl-2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone is O=C(CN1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1)N1CCOCC1.
What is the InChIKey of 1-morpholin-4-yl-2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone?
The InChIKey is VLVAXPMMXSENEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4/c27-21(25-12-14-30-15-13-25)17-22-8-10-23(11-9-22)18-4-5-19(26(28)29)20(16-18)24-6-2-1-3-7-24/h4-5,16H,1-3,6-15,17H2.
What are the key properties of 1-morpholin-4-yl-2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone?
1-morpholin-4-yl-2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone has a molecular weight of 417.51 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-morpholin-4-yl-2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 2867505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).