[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone

C20H24N3O5+ — CID 2230762

IUPAC[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone
SMILESCOc1cccc(C[NH+]2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1OC
InChIInChI=1S/C20H23N3O5/c1-27-18-5-3-4-16(19(18)28-2)14-21-10-12-22(13-11-21)20(24)15-6-8-17(9-7-15)23(25)26/h3-9H,10-14H2,1-2H3/p+1
InChIKeyCYQWEGKIUNVDIM-UHFFFAOYSA-O
MW386.43 g/mol
LogP1.15
Rot. Bonds6

About [4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone

[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone (PubChem CID 2230762) has the molecular formula C20H24N3O5+ and a molecular weight of 386.43 g/mol. Its IUPAC name is [4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone
PubChem CID2230762
Molecular FormulaC20H24N3O5+
Molecular Weight386.43 g/mol
Exact Mass386.17
IUPAC Name[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone
SMILESCOc1cccc(C[NH+]2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1OC
InChIInChI=1S/C20H23N3O5/c1-27-18-5-3-4-16(19(18)28-2)14-21-10-12-22(13-11-21)20(24)15-6-8-17(9-7-15)23(25)26/h3-9H,10-14H2,1-2H3/p+1
InChIKeyCYQWEGKIUNVDIM-UHFFFAOYSA-O
XLogP1.15
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4753930
[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754055
(4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7027641
(4-fluorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 3684044
1-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-3-methylbutan-1-one
CID 3325173
(4-nitrophenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 3296857
[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 4742864
(4-nitrophenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7028462
(3-methyl-4-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9194142
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 7405247
3-(2,3-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one
CID 9429180
(4-fluoro-3-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9398000

Frequently Asked Questions

What is the IUPAC name of [4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone (CID 2230762) is [4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone is COc1cccc(C[NH+]2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)c1OC.
What is the InChIKey of [4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is CYQWEGKIUNVDIM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O5/c1-27-18-5-3-4-16(19(18)28-2)14-21-10-12-22(13-11-21)20(24)15-6-8-17(9-7-15)23(25)26/h3-9H,10-14H2,1-2H3/p+1.
What are the key properties of [4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone?
[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 386.43 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 2230762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).