1-[4-(4-methoxyphenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid

C19H25NO6 — CID 2943774

IUPAC1-[4-(4-methoxyphenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid
SMILESCOc1ccc(OCC#CCN2CCC(C)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C17H23NO2.C2H2O4/c1-15-9-12-18(13-10-15)11-3-4-14-20-17-7-5-16(19-2)6-8-17;3-1(4)2(5)6/h5-8,15H,9-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyRJHXVMWEFIUEDD-UHFFFAOYSA-N
MW363.41 g/mol
LogP1.96
Rot. Bonds4

About 1-[4-(4-methoxyphenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid

1-[4-(4-methoxyphenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid (PubChem CID 2943774) has the molecular formula C19H25NO6 and a molecular weight of 363.41 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid.

Molecular Properties

Compound Name1-[4-(4-methoxyphenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid
PubChem CID2943774
Molecular FormulaC19H25NO6
Molecular Weight363.41 g/mol
Exact Mass363.17
IUPAC Name1-[4-(4-methoxyphenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid
SMILESCOc1ccc(OCC#CCN2CCC(C)CC2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C17H23NO2.C2H2O4/c1-15-9-12-18(13-10-15)11-3-4-14-20-17-7-5-16(19-2)6-8-17;3-1(4)2(5)6/h5-8,15H,9-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyRJHXVMWEFIUEDD-UHFFFAOYSA-N
XLogP1.96
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid?
The IUPAC name of 1-[4-(4-methoxyphenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid (CID 2943774) is 1-[4-(4-methoxyphenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid.
What is the SMILES notation for 1-[4-(4-methoxyphenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid?
The canonical SMILES for 1-[4-(4-methoxyphenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid is COc1ccc(OCC#CCN2CCC(C)CC2)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(4-methoxyphenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid?
The InChIKey is RJHXVMWEFIUEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2.C2H2O4/c1-15-9-12-18(13-10-15)11-3-4-14-20-17-7-5-16(19-2)6-8-17;3-1(4)2(5)6/h5-8,15H,9-14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(4-methoxyphenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid?
1-[4-(4-methoxyphenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid has a molecular weight of 363.41 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenoxy)but-2-ynyl]-4-methylpiperidine;oxalic acid is sourced from PubChem (CID 2943774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).