[2-(4-hydroxy-6-methyloxan-2-yl)oxy-4-[4-(methylamino)butyl]phenyl]methyl acetate

C20H31NO5 — CID 166778102

IUPAC[2-(4-hydroxy-6-methyloxan-2-yl)oxy-4-[4-(methylamino)butyl]phenyl]methyl acetate
SMILESCNCCCCc1ccc(COC(C)=O)c(OC2CC(O)CC(C)O2)c1
InChIInChI=1S/C20H31NO5/c1-14-10-18(23)12-20(25-14)26-19-11-16(6-4-5-9-21-3)7-8-17(19)13-24-15(2)22/h7-8,11,14,18,20-21,23H,4-6,9-10,12-13H2,1-3H3
InChIKeyMXWWMTWNLGIRPE-UHFFFAOYSA-N
MW365.47 g/mol
LogP2.56
Rot. Bonds9

About [2-(4-hydroxy-6-methyloxan-2-yl)oxy-4-[4-(methylamino)butyl]phenyl]methyl acetate

[2-(4-hydroxy-6-methyloxan-2-yl)oxy-4-[4-(methylamino)butyl]phenyl]methyl acetate (PubChem CID 166778102) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is [2-(4-hydroxy-6-methyloxan-2-yl)oxy-4-[4-(methylamino)butyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-(4-hydroxy-6-methyloxan-2-yl)oxy-4-[4-(methylamino)butyl]phenyl]methyl acetate
PubChem CID166778102
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Name[2-(4-hydroxy-6-methyloxan-2-yl)oxy-4-[4-(methylamino)butyl]phenyl]methyl acetate
SMILESCNCCCCc1ccc(COC(C)=O)c(OC2CC(O)CC(C)O2)c1
InChIInChI=1S/C20H31NO5/c1-14-10-18(23)12-20(25-14)26-19-11-16(6-4-5-9-21-3)7-8-17(19)13-24-15(2)22/h7-8,11,14,18,20-21,23H,4-6,9-10,12-13H2,1-3H3
InChIKeyMXWWMTWNLGIRPE-UHFFFAOYSA-N
XLogP2.56
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-hydroxy-6-methyloxan-2-yl)oxy-4-[4-(methylamino)butyl]phenyl]methyl acetate?
The IUPAC name of [2-(4-hydroxy-6-methyloxan-2-yl)oxy-4-[4-(methylamino)butyl]phenyl]methyl acetate (CID 166778102) is [2-(4-hydroxy-6-methyloxan-2-yl)oxy-4-[4-(methylamino)butyl]phenyl]methyl acetate.
What is the SMILES notation for [2-(4-hydroxy-6-methyloxan-2-yl)oxy-4-[4-(methylamino)butyl]phenyl]methyl acetate?
The canonical SMILES for [2-(4-hydroxy-6-methyloxan-2-yl)oxy-4-[4-(methylamino)butyl]phenyl]methyl acetate is CNCCCCc1ccc(COC(C)=O)c(OC2CC(O)CC(C)O2)c1.
What is the InChIKey of [2-(4-hydroxy-6-methyloxan-2-yl)oxy-4-[4-(methylamino)butyl]phenyl]methyl acetate?
The InChIKey is MXWWMTWNLGIRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO5/c1-14-10-18(23)12-20(25-14)26-19-11-16(6-4-5-9-21-3)7-8-17(19)13-24-15(2)22/h7-8,11,14,18,20-21,23H,4-6,9-10,12-13H2,1-3H3.
What are the key properties of [2-(4-hydroxy-6-methyloxan-2-yl)oxy-4-[4-(methylamino)butyl]phenyl]methyl acetate?
[2-(4-hydroxy-6-methyloxan-2-yl)oxy-4-[4-(methylamino)butyl]phenyl]methyl acetate has a molecular weight of 365.47 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hydroxy-6-methyloxan-2-yl)oxy-4-[4-(methylamino)butyl]phenyl]methyl acetate is sourced from PubChem (CID 166778102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).