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

C22H25N3O9 — CID 17366616

IUPAC(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
SMILESCOc1cccc(OC)c1C(=O)N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H23N3O5.C2H2O4/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;3-1(4)2(5)6/h3-9H,10-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyQCZIZXTYBOFUGY-UHFFFAOYSA-N
MW475.45 g/mol
LogP1.73
Rot. Bonds6

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

(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid (PubChem CID 17366616) has the molecular formula C22H25N3O9 and a molecular weight of 475.45 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid.

Molecular Properties

Compound Name(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
PubChem CID17366616
Molecular FormulaC22H25N3O9
Molecular Weight475.45 g/mol
Exact Mass475.16
IUPAC Name(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
SMILESCOc1cccc(OC)c1C(=O)N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H23N3O5.C2H2O4/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;3-1(4)2(5)6/h3-9H,10-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyQCZIZXTYBOFUGY-UHFFFAOYSA-N
XLogP1.73
TPSA159.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366613
[4-[(4-bromophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 1002548
(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4753930
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone;oxalic acid
CID 52994628
(2,6-dimethoxyphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3777352
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367131
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 1012703
(3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 33078343
(2,6-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399351
(2,6-dimethoxyphenyl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone
CID 1126126
(2,6-dimethoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid
CID 90483280
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
The IUPAC name of (2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid (CID 17366616) is (2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid.
What is the SMILES notation for (2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
The canonical SMILES for (2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid is COc1cccc(OC)c1C(=O)N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of (2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
The InChIKey is QCZIZXTYBOFUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5.C2H2O4/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;3-1(4)2(5)6/h3-9H,10-14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of (2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid has a molecular weight of 475.45 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid is sourced from PubChem (CID 17366616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).