1-[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]-4-methylpiperazine;oxalic acid

C23H36N2O6 — CID 90485878

IUPAC1-[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]-4-methylpiperazine;oxalic acid
SMILESCOc1ccccc1C1(CCN2CCN(C)CC2)CCOC(C)(C)C1.O=C(O)C(=O)O
InChIInChI=1S/C21H34N2O2.C2H2O4/c1-20(2)17-21(10-16-25-20,18-7-5-6-8-19(18)24-4)9-11-23-14-12-22(3)13-15-23;3-1(4)2(5)6/h5-8H,9-17H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyIOBFRKWTDXLHMQ-UHFFFAOYSA-N
MW436.55 g/mol
LogP2.32
Rot. Bonds5

About 1-[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]-4-methylpiperazine;oxalic acid

1-[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]-4-methylpiperazine;oxalic acid (PubChem CID 90485878) has the molecular formula C23H36N2O6 and a molecular weight of 436.55 g/mol. Its IUPAC name is 1-[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]-4-methylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]-4-methylpiperazine;oxalic acid
PubChem CID90485878
Molecular FormulaC23H36N2O6
Molecular Weight436.55 g/mol
Exact Mass436.26
IUPAC Name1-[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]-4-methylpiperazine;oxalic acid
SMILESCOc1ccccc1C1(CCN2CCN(C)CC2)CCOC(C)(C)C1.O=C(O)C(=O)O
InChIInChI=1S/C21H34N2O2.C2H2O4/c1-20(2)17-21(10-16-25-20,18-7-5-6-8-19(18)24-4)9-11-23-14-12-22(3)13-15-23;3-1(4)2(5)6/h5-8H,9-17H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyIOBFRKWTDXLHMQ-UHFFFAOYSA-N
XLogP2.32
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 52.32
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 1-[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]-4-methylpiperazine;oxalic acid?
The IUPAC name of 1-[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]-4-methylpiperazine;oxalic acid (CID 90485878) is 1-[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]-4-methylpiperazine;oxalic acid.
What is the SMILES notation for 1-[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]-4-methylpiperazine;oxalic acid?
The canonical SMILES for 1-[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]-4-methylpiperazine;oxalic acid is COc1ccccc1C1(CCN2CCN(C)CC2)CCOC(C)(C)C1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]-4-methylpiperazine;oxalic acid?
The InChIKey is IOBFRKWTDXLHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2.C2H2O4/c1-20(2)17-21(10-16-25-20,18-7-5-6-8-19(18)24-4)9-11-23-14-12-22(3)13-15-23;3-1(4)2(5)6/h5-8H,9-17H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]-4-methylpiperazine;oxalic acid?
1-[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]-4-methylpiperazine;oxalic acid has a molecular weight of 436.55 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]-4-methylpiperazine;oxalic acid is sourced from PubChem (CID 90485878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).