(4-nitrophenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone

C24H24N3O4+ — CID 7028462

IUPAC(4-nitrophenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CC[NH+](Cc2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C24H23N3O4/c28-24(20-9-11-21(12-10-20)27(29)30)26-15-13-25(14-16-26)18-19-5-4-8-23(17-19)31-22-6-2-1-3-7-22/h1-12,17H,13-16,18H2/p+1
InChIKeyRIBPUFWURWXTQQ-UHFFFAOYSA-O
MW418.47 g/mol
LogP2.93
Rot. Bonds6

About (4-nitrophenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone

(4-nitrophenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone (PubChem CID 7028462) has the molecular formula C24H24N3O4+ and a molecular weight of 418.47 g/mol. Its IUPAC name is (4-nitrophenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(4-nitrophenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
PubChem CID7028462
Molecular FormulaC24H24N3O4+
Molecular Weight418.47 g/mol
Exact Mass418.18
IUPAC Name(4-nitrophenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CC[NH+](Cc2cccc(Oc3ccccc3)c2)CC1
InChIInChI=1S/C24H23N3O4/c28-24(20-9-11-21(12-10-20)27(29)30)26-15-13-25(14-16-26)18-19-5-4-8-23(17-19)31-22-6-2-1-3-7-22/h1-12,17H,13-16,18H2/p+1
InChIKeyRIBPUFWURWXTQQ-UHFFFAOYSA-O
XLogP2.93
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7027641
(4-nitrophenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 3296857
(4-fluorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 3684044
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4753930
1-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone
CID 4753887
[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone
CID 2230762
[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754055
3-[(4-benzoylpiperazin-1-ium-1-yl)methyl]benzonitrile
CID 9223407
1-ethylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium
CID 7334172
[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 4742864
1-methylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium
CID 4741653

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of (4-nitrophenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone (CID 7028462) is (4-nitrophenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (4-nitrophenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (4-nitrophenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CC[NH+](Cc2cccc(Oc3ccccc3)c2)CC1.
What is the InChIKey of (4-nitrophenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
The InChIKey is RIBPUFWURWXTQQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23N3O4/c28-24(20-9-11-21(12-10-20)27(29)30)26-15-13-25(14-16-26)18-19-5-4-8-23(17-19)31-22-6-2-1-3-7-22/h1-12,17H,13-16,18H2/p+1.
What are the key properties of (4-nitrophenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone?
(4-nitrophenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone has a molecular weight of 418.47 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 7028462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).