(2,3-dimethoxyphenyl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid

C26H28N2O7 — CID 17366104

IUPAC(2,3-dimethoxyphenyl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid
SMILESCOc1cccc(C(=O)N2CCN(Cc3ccc4ccccc4c3)CC2)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C24H26N2O3.C2H2O4/c1-28-22-9-5-8-21(23(22)29-2)24(27)26-14-12-25(13-15-26)17-18-10-11-19-6-3-4-7-20(19)16-18;3-1(4)2(5)6/h3-11,16H,12-15,17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyOSEUYBNIQRPVFD-UHFFFAOYSA-N
MW480.52 g/mol
LogP2.97
Rot. Bonds5

About (2,3-dimethoxyphenyl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid

(2,3-dimethoxyphenyl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid (PubChem CID 17366104) has the molecular formula C26H28N2O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is (2,3-dimethoxyphenyl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid.

Molecular Properties

Compound Name(2,3-dimethoxyphenyl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid
PubChem CID17366104
Molecular FormulaC26H28N2O7
Molecular Weight480.52 g/mol
Exact Mass480.19
IUPAC Name(2,3-dimethoxyphenyl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid
SMILESCOc1cccc(C(=O)N2CCN(Cc3ccc4ccccc4c3)CC2)c1OC.O=C(O)C(=O)O
InChIInChI=1S/C24H26N2O3.C2H2O4/c1-28-22-9-5-8-21(23(22)29-2)24(27)26-14-12-25(13-15-26)17-18-10-11-19-6-3-4-7-20(19)16-18;3-1(4)2(5)6/h3-11,16H,12-15,17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyOSEUYBNIQRPVFD-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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Related Compounds

(2,6-dimethoxyphenyl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone
CID 1126126
(2,3-dimethoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;oxalic acid
CID 90483246
(2,3-dimethoxyphenyl)-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1122464
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 19323261
(1-methoxynaphthalen-2-yl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 14676158
(2,6-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366613
[4-(1-benzofuran-5-ylmethyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 56894959
naphthalen-1-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1122414
1-[(2-methoxyphenyl)methyl]-4-(naphthalen-2-ylmethyl)piperazine
CID 876499
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone;oxalic acid
CID 52994628
(4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-2-methylphenyl)methanone
CID 136553249
(2-chlorophenyl)-[4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 110399284

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxyphenyl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid?
The IUPAC name of (2,3-dimethoxyphenyl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid (CID 17366104) is (2,3-dimethoxyphenyl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid.
What is the SMILES notation for (2,3-dimethoxyphenyl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid?
The canonical SMILES for (2,3-dimethoxyphenyl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid is COc1cccc(C(=O)N2CCN(Cc3ccc4ccccc4c3)CC2)c1OC.O=C(O)C(=O)O.
What is the InChIKey of (2,3-dimethoxyphenyl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid?
The InChIKey is OSEUYBNIQRPVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3.C2H2O4/c1-28-22-9-5-8-21(23(22)29-2)24(27)26-14-12-25(13-15-26)17-18-10-11-19-6-3-4-7-20(19)16-18;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 (2,3-dimethoxyphenyl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid?
(2,3-dimethoxyphenyl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;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 (2,3-dimethoxyphenyl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid is sourced from PubChem (CID 17366104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).