1-[5-(2-methoxy-4-prop-2-enylphenoxy)pentyl]-4-methylpiperidine;oxalic acid

C23H35NO6 — CID 2887791

IUPAC1-[5-(2-methoxy-4-prop-2-enylphenoxy)pentyl]-4-methylpiperidine;oxalic acid
SMILESC=CCc1ccc(OCCCCCN2CCC(C)CC2)c(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C21H33NO2.C2H2O4/c1-4-8-19-9-10-20(21(17-19)23-3)24-16-7-5-6-13-22-14-11-18(2)12-15-22;3-1(4)2(5)6/h4,9-10,17-18H,1,5-8,11-16H2,2-3H3;(H,3,4)(H,5,6)
InChIKeyUKUDXVHSCDZFQV-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.86
Rot. Bonds10

About 1-[5-(2-methoxy-4-prop-2-enylphenoxy)pentyl]-4-methylpiperidine;oxalic acid

1-[5-(2-methoxy-4-prop-2-enylphenoxy)pentyl]-4-methylpiperidine;oxalic acid (PubChem CID 2887791) has the molecular formula C23H35NO6 and a molecular weight of 421.53 g/mol. Its IUPAC name is 1-[5-(2-methoxy-4-prop-2-enylphenoxy)pentyl]-4-methylpiperidine;oxalic acid.

Molecular Properties

Compound Name1-[5-(2-methoxy-4-prop-2-enylphenoxy)pentyl]-4-methylpiperidine;oxalic acid
PubChem CID2887791
Molecular FormulaC23H35NO6
Molecular Weight421.53 g/mol
Exact Mass421.25
IUPAC Name1-[5-(2-methoxy-4-prop-2-enylphenoxy)pentyl]-4-methylpiperidine;oxalic acid
SMILESC=CCc1ccc(OCCCCCN2CCC(C)CC2)c(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C21H33NO2.C2H2O4/c1-4-8-19-9-10-20(21(17-19)23-3)24-16-7-5-6-13-22-14-11-18(2)12-15-22;3-1(4)2(5)6/h4,9-10,17-18H,1,5-8,11-16H2,2-3H3;(H,3,4)(H,5,6)
InChIKeyUKUDXVHSCDZFQV-UHFFFAOYSA-N
XLogP3.86
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methoxy-4-prop-2-enylphenoxy)pentyl]-4-methylpiperidine;oxalic acid?
The IUPAC name of 1-[5-(2-methoxy-4-prop-2-enylphenoxy)pentyl]-4-methylpiperidine;oxalic acid (CID 2887791) is 1-[5-(2-methoxy-4-prop-2-enylphenoxy)pentyl]-4-methylpiperidine;oxalic acid.
What is the SMILES notation for 1-[5-(2-methoxy-4-prop-2-enylphenoxy)pentyl]-4-methylpiperidine;oxalic acid?
The canonical SMILES for 1-[5-(2-methoxy-4-prop-2-enylphenoxy)pentyl]-4-methylpiperidine;oxalic acid is C=CCc1ccc(OCCCCCN2CCC(C)CC2)c(OC)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[5-(2-methoxy-4-prop-2-enylphenoxy)pentyl]-4-methylpiperidine;oxalic acid?
The InChIKey is UKUDXVHSCDZFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2.C2H2O4/c1-4-8-19-9-10-20(21(17-19)23-3)24-16-7-5-6-13-22-14-11-18(2)12-15-22;3-1(4)2(5)6/h4,9-10,17-18H,1,5-8,11-16H2,2-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-[5-(2-methoxy-4-prop-2-enylphenoxy)pentyl]-4-methylpiperidine;oxalic acid?
1-[5-(2-methoxy-4-prop-2-enylphenoxy)pentyl]-4-methylpiperidine;oxalic acid has a molecular weight of 421.53 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methoxy-4-prop-2-enylphenoxy)pentyl]-4-methylpiperidine;oxalic acid is sourced from PubChem (CID 2887791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).