(2,6-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid

C24H30N2O9 — CID 17366613

IUPAC(2,6-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
SMILESCOc1ccc(CN2CCN(C(=O)c3c(OC)cccc3OC)CC2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C22H28N2O5.C2H2O4/c1-26-17-9-8-16(14-20(17)29-4)15-23-10-12-24(13-11-23)22(25)21-18(27-2)6-5-7-19(21)28-3;3-1(4)2(5)6/h5-9,14H,10-13,15H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyQFOMGPNHQJYZLV-UHFFFAOYSA-N
MW490.51 g/mol
LogP1.83
Rot. Bonds7

About (2,6-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid

(2,6-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid (PubChem CID 17366613) has the molecular formula C24H30N2O9 and a molecular weight of 490.51 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid.

Molecular Properties

Compound Name(2,6-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
PubChem CID17366613
Molecular FormulaC24H30N2O9
Molecular Weight490.51 g/mol
Exact Mass490.20
IUPAC Name(2,6-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
SMILESCOc1ccc(CN2CCN(C(=O)c3c(OC)cccc3OC)CC2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C22H28N2O5.C2H2O4/c1-26-17-9-8-16(14-20(17)29-4)15-23-10-12-24(13-11-23)22(25)21-18(27-2)6-5-7-19(21)28-3;3-1(4)2(5)6/h5-9,14H,10-13,15H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyQFOMGPNHQJYZLV-UHFFFAOYSA-N
XLogP1.83
TPSA135.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone;oxalic acid
CID 52994628
(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
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068
(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366616
[4-[(4-bromophenyl)methyl]piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 1002548
4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
CID 2901135
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108533985
(4-bromo-3,5-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 31332615
(2-anilinophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 39457794
(2,6-dimethoxyphenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone;oxalic acid
CID 90483280

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
The IUPAC name of (2,6-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid (CID 17366613) is (2,6-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid.
What is the SMILES notation for (2,6-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
The canonical SMILES for (2,6-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid is COc1ccc(CN2CCN(C(=O)c3c(OC)cccc3OC)CC2)cc1OC.O=C(O)C(=O)O.
What is the InChIKey of (2,6-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
The InChIKey is QFOMGPNHQJYZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5.C2H2O4/c1-26-17-9-8-16(14-20(17)29-4)15-23-10-12-24(13-11-23)22(25)21-18(27-2)6-5-7-19(21)28-3;3-1(4)2(5)6/h5-9,14H,10-13,15H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of (2,6-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
(2,6-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid has a molecular weight of 490.51 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxyphenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid is sourced from PubChem (CID 17366613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).