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

C21H24N4O4 — CID 2919874

IUPAC[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
InChIInChI=1S/C21H24N4O4/c26-21(17-4-2-1-3-5-17)24-10-8-22(9-11-24)18-6-7-19(25(27)28)20(16-18)23-12-14-29-15-13-23/h1-7,16H,8-15H2
InChIKeyLUDXGBZRUNEGNI-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.39
Rot. Bonds4

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

[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-phenylmethanone (PubChem CID 2919874) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is [4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-phenylmethanone
PubChem CID2919874
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
InChIInChI=1S/C21H24N4O4/c26-21(17-4-2-1-3-5-17)24-10-8-22(9-11-24)18-6-7-19(25(27)28)20(16-18)23-12-14-29-15-13-23/h1-7,16H,8-15H2
InChIKeyLUDXGBZRUNEGNI-UHFFFAOYSA-N
XLogP2.39
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-[2-Nitro-4-(1-piperidinylcarbonyl)phenyl]morpholine
CID 2935629
N-(2,4-dimorpholin-4-ylphenyl)-4-fluorobenzamide
CID 4824097
(4-Fluorophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2887815
(2-Fluorophenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2889326
Morpholin-4-yl-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 2920052
N-[2-(4-morpholinyl)phenyl]-4-nitrobenzamide
CID 887220
4-[3-Nitro-4-(1-piperidinyl)benzoyl]morpholine
CID 2924697
N-[2-(4-methyl-1-piperazinyl)-5-nitrophenyl]benzamide
CID 2966170
5-(4-benzoyl-1-piperazinyl)-2-nitro-N-(tetrahydro-2-furanylmethyl)aniline
CID 2974173
(2-Morpholino-5-nitrophenyl)(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 29297108
(2-Morpholino-5-nitrophenyl)(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 44580262
4-(4-(2-Morpholino-5-nitrobenzoyl)piperazin-1-yl)benzonitrile
CID 44580302

Frequently Asked Questions

What is the IUPAC name of [4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-phenylmethanone (CID 2919874) is [4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1.
What is the InChIKey of [4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-phenylmethanone?
The InChIKey is LUDXGBZRUNEGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c26-21(17-4-2-1-3-5-17)24-10-8-22(9-11-24)18-6-7-19(25(27)28)20(16-18)23-12-14-29-15-13-23/h1-7,16H,8-15H2.
What are the key properties of [4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-phenylmethanone?
[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-phenylmethanone has a molecular weight of 396.45 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 2919874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).