[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid

C26H28N2O7 — CID 652296

IUPAC[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)c3cccc4ccccc34)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C24H26N2O3.C2H2O4/c1-28-20-10-11-23(29-2)19(16-20)17-25-12-14-26(15-13-25)24(27)22-9-5-7-18-6-3-4-8-21(18)22;3-1(4)2(5)6/h3-11,16H,12-15,17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyKNKCBWZWJFHHMM-UHFFFAOYSA-N
MW480.52 g/mol
LogP2.97
Rot. Bonds5

About [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid

[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid (PubChem CID 652296) has the molecular formula C26H28N2O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid.

Molecular Properties

Compound Name[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid
PubChem CID652296
Molecular FormulaC26H28N2O7
Molecular Weight480.52 g/mol
Exact Mass480.19
IUPAC Name[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)c3cccc4ccccc34)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C24H26N2O3.C2H2O4/c1-28-20-10-11-23(29-2)19(16-20)17-25-12-14-26(15-13-25)24(27)22-9-5-7-18-6-3-4-8-21(18)22;3-1(4)2(5)6/h3-11,16H,12-15,17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyKNKCBWZWJFHHMM-UHFFFAOYSA-N
XLogP2.97
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid?
The IUPAC name of [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid (CID 652296) is [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid.
What is the SMILES notation for [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid?
The canonical SMILES for [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid is COc1ccc(OC)c(CN2CCN(C(=O)c3cccc4ccccc34)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid?
The InChIKey is KNKCBWZWJFHHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3.C2H2O4/c1-28-20-10-11-23(29-2)19(16-20)17-25-12-14-26(15-13-25)24(27)22-9-5-7-18-6-3-4-8-21(18)22;3-1(4)2(5)6/h3-11,16H,12-15,17H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid?
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid has a molecular weight of 480.52 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-naphthalen-1-ylmethanone;oxalic acid is sourced from PubChem (CID 652296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).