1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid

C26H29N3O8 — CID 17367222

IUPAC1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid
SMILESCOc1cc(CN2CCN(Cc3cccc4ccccc34)CC2)c([N+](=O)[O-])cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C24H27N3O4.C2H2O4/c1-30-23-14-20(22(27(28)29)15-24(23)31-2)17-26-12-10-25(11-13-26)16-19-8-5-7-18-6-3-4-9-21(18)19;3-1(4)2(5)6/h3-9,14-15H,10-13,16-17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyCGLALHRFSWXMIH-UHFFFAOYSA-N
MW511.53 g/mol
LogP3.24
Rot. Bonds7

About 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid

1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid (PubChem CID 17367222) has the molecular formula C26H29N3O8 and a molecular weight of 511.53 g/mol. Its IUPAC name is 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid
PubChem CID17367222
Molecular FormulaC26H29N3O8
Molecular Weight511.53 g/mol
Exact Mass511.20
IUPAC Name1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid
SMILESCOc1cc(CN2CCN(Cc3cccc4ccccc34)CC2)c([N+](=O)[O-])cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C24H27N3O4.C2H2O4/c1-30-23-14-20(22(27(28)29)15-24(23)31-2)17-26-12-10-25(11-13-26)16-19-8-5-7-18-6-3-4-9-21(18)19;3-1(4)2(5)6/h3-9,14-15H,10-13,16-17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyCGLALHRFSWXMIH-UHFFFAOYSA-N
XLogP3.24
TPSA142.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 53.24
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

1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 126476430
1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
CID 1376883
2,6-dimethoxy-4-[[4-[(2-nitrophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 90483640
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine
CID 783473
[4-[(2-nitrophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone;oxalic acid
CID 17367999
1-[(2,3-dimethoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 90483389
3-[[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-1-yl]methyl]-9-ethylcarbazole
CID 2162914
2-(2-methoxy-5-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone
CID 38897906
(2,6-dimethoxyphenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 1112837
2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]-N-phenylacetamide
CID 31694598
1-[(2-methoxyphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine;oxalic acid
CID 2901744
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 17366969

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid?
The IUPAC name of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid (CID 17367222) is 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid.
What is the SMILES notation for 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid?
The canonical SMILES for 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid is COc1cc(CN2CCN(Cc3cccc4ccccc34)CC2)c([N+](=O)[O-])cc1OC.O=C(O)C(=O)O.
What is the InChIKey of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid?
The InChIKey is CGLALHRFSWXMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4.C2H2O4/c1-30-23-14-20(22(27(28)29)15-24(23)31-2)17-26-12-10-25(11-13-26)16-19-8-5-7-18-6-3-4-9-21(18)19;3-1(4)2(5)6/h3-9,14-15H,10-13,16-17H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid?
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid has a molecular weight of 511.53 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid is sourced from PubChem (CID 17367222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).