[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone

C21H23N5O6 — CID 4282035

IUPAC[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
InChIInChI=1S/C21H23N5O6/c27-21(16-2-1-3-18(14-16)25(28)29)24-8-6-22(7-9-24)17-4-5-19(26(30)31)20(15-17)23-10-12-32-13-11-23/h1-5,14-15H,6-13H2
InChIKeyCETMGPRZEBELMR-UHFFFAOYSA-N
MW441.44 g/mol
LogP2.30
Rot. Bonds5

About [4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone

[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 4282035) has the molecular formula C21H23N5O6 and a molecular weight of 441.44 g/mol. Its IUPAC name is [4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
PubChem CID4282035
Molecular FormulaC21H23N5O6
Molecular Weight441.44 g/mol
Exact Mass441.16
IUPAC Name[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
InChIInChI=1S/C21H23N5O6/c27-21(16-2-1-3-18(14-16)25(28)29)24-8-6-22(7-9-24)17-4-5-19(26(30)31)20(15-17)23-10-12-32-13-11-23/h1-5,14-15H,6-13H2
InChIKeyCETMGPRZEBELMR-UHFFFAOYSA-N
XLogP2.30
TPSA122.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(3-chloro-4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2969436
4-(3-morpholin-4-yl-4-nitrophenyl)morpholine
CID 2829644
3-[3-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]phenyl]chromen-2-one
CID 2967925
[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 2948091
N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 5156188
[4-(3,4-dimethylphenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 707113
[4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 9081821
1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 4589175
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 17116481
N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]acetamide
CID 5104311
(3-chlorophenyl)-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]methanone
CID 55545692
(4-methylphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2960842

Frequently Asked Questions

What is the IUPAC name of [4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone (CID 4282035) is [4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1.
What is the InChIKey of [4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is CETMGPRZEBELMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O6/c27-21(16-2-1-3-18(14-16)25(28)29)24-8-6-22(7-9-24)17-4-5-19(26(30)31)20(15-17)23-10-12-32-13-11-23/h1-5,14-15H,6-13H2.
What are the key properties of [4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone?
[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 441.44 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 4282035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).