(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone

C20H24N3O5+ — CID 4753930

IUPAC(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1cccc(OC)c1C(=O)N1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H23N3O5/c1-27-17-4-3-5-18(28-2)19(17)20(24)22-12-10-21(11-13-22)14-15-6-8-16(9-7-15)23(25)26/h3-9H,10-14H2,1-2H3/p+1
InChIKeyWEQTVRLYFDPABL-UHFFFAOYSA-O
MW386.43 g/mol
LogP1.15
Rot. Bonds6

About (2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone

(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone (PubChem CID 4753930) has the molecular formula C20H24N3O5+ and a molecular weight of 386.43 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
PubChem CID4753930
Molecular FormulaC20H24N3O5+
Molecular Weight386.43 g/mol
Exact Mass386.17
IUPAC Name(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
SMILESCOc1cccc(OC)c1C(=O)N1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H23N3O5/c1-27-17-4-3-5-18(28-2)19(17)20(24)22-12-10-21(11-13-22)14-15-6-8-16(9-7-15)23(25)26/h3-9H,10-14H2,1-2H3/p+1
InChIKeyWEQTVRLYFDPABL-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

[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4754055
[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone
CID 2230762
(4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7027641
(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366616
(2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3777352
(4-fluorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 3684044
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-(2,6-dimethoxyphenyl)methanone;2-hydroxy-2-oxoacetate
CID 44661888
(2,6-dimethoxyphenyl)-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone;2-hydroxy-2-oxoacetate
CID 44661595
(2,6-dimethoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 7027549
1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6928608
(4-nitrophenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7028462
(4-nitrophenyl)-[4-(pyridin-1-ium-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 3296857

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone?
The IUPAC name of (2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone (CID 4753930) is (2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone is COc1cccc(OC)c1C(=O)N1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone?
The InChIKey is WEQTVRLYFDPABL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O5/c1-27-17-4-3-5-18(28-2)19(17)20(24)22-12-10-21(11-13-22)14-15-6-8-16(9-7-15)23(25)26/h3-9H,10-14H2,1-2H3/p+1.
What are the key properties of (2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone?
(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]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 (2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 4753930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).