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

C22H27N3O9 — CID 90483640

IUPAC2,6-dimethoxy-4-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
SMILESCOc1cc(CN2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc(OC)c1O.O=C(O)C(=O)O
InChIInChI=1S/C20H25N3O5.C2H2O4/c1-27-18-11-15(12-19(28-2)20(18)24)13-21-7-9-22(10-8-21)14-16-5-3-4-6-17(16)23(25)26;3-1(4)2(5)6/h3-6,11-12,24H,7-10,13-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyDCCNESGMOTYKMI-UHFFFAOYSA-N
MW477.47 g/mol
LogP1.79
Rot. Bonds7

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

2,6-dimethoxy-4-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid (PubChem CID 90483640) has the molecular formula C22H27N3O9 and a molecular weight of 477.47 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid.

Molecular Properties

Compound Name2,6-dimethoxy-4-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
PubChem CID90483640
Molecular FormulaC22H27N3O9
Molecular Weight477.47 g/mol
Exact Mass477.17
IUPAC Name2,6-dimethoxy-4-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
SMILESCOc1cc(CN2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc(OC)c1O.O=C(O)C(=O)O
InChIInChI=1S/C20H25N3O5.C2H2O4/c1-27-18-11-15(12-19(28-2)20(18)24)13-21-7-9-22(10-8-21)14-16-5-3-4-6-17(16)23(25)26;3-1(4)2(5)6/h3-6,11-12,24H,7-10,13-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyDCCNESGMOTYKMI-UHFFFAOYSA-N
XLogP1.79
TPSA162.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 17367999
1-[(4-methoxyphenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 9130212
4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
CID 2901135
1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
CID 1376883
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid
CID 17367222
4-[[4-[(2-bromophenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 1131780
1-butan-2-yl-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid
CID 2900173
1-[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
CID 17366525
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 126476430
1-[(2-methoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 2901744
1-(1-benzylpiperidin-4-yl)-4-[(2-nitrophenyl)methyl]piperazine;oxalic acid
CID 90483557
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid?
The IUPAC name of 2,6-dimethoxy-4-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid (CID 90483640) is 2,6-dimethoxy-4-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid.
What is the SMILES notation for 2,6-dimethoxy-4-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid?
The canonical SMILES for 2,6-dimethoxy-4-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid is COc1cc(CN2CCN(Cc3ccccc3[N+](=O)[O-])CC2)cc(OC)c1O.O=C(O)C(=O)O.
What is the InChIKey of 2,6-dimethoxy-4-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid?
The InChIKey is DCCNESGMOTYKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5.C2H2O4/c1-27-18-11-15(12-19(28-2)20(18)24)13-21-7-9-22(10-8-21)14-16-5-3-4-6-17(16)23(25)26;3-1(4)2(5)6/h3-6,11-12,24H,7-10,13-14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2,6-dimethoxy-4-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid?
2,6-dimethoxy-4-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid has a molecular weight of 477.47 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid is sourced from PubChem (CID 90483640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).