2-(2,6-dimethoxyphenoxy)-N-[(6,6-diphenyl-1,4-dioxan-2-yl)methyl]ethanamine

C27H31NO5 — CID 25131193

IUPAC2-(2,6-dimethoxyphenoxy)-N-[(6,6-diphenyl-1,4-dioxan-2-yl)methyl]ethanamine
SMILESCOc1cccc(OC)c1OCCNCC1COCC(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C27H31NO5/c1-29-24-14-9-15-25(30-2)26(24)32-17-16-28-18-23-19-31-20-27(33-23,21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,23,28H,16-20H2,1-2H3
InChIKeyMFUWMPKHVOQTMZ-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.03
Rot. Bonds10

About 2-(2,6-dimethoxyphenoxy)-N-[(6,6-diphenyl-1,4-dioxan-2-yl)methyl]ethanamine

2-(2,6-dimethoxyphenoxy)-N-[(6,6-diphenyl-1,4-dioxan-2-yl)methyl]ethanamine (PubChem CID 25131193) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-(2,6-dimethoxyphenoxy)-N-[(6,6-diphenyl-1,4-dioxan-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(2,6-dimethoxyphenoxy)-N-[(6,6-diphenyl-1,4-dioxan-2-yl)methyl]ethanamine
PubChem CID25131193
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name2-(2,6-dimethoxyphenoxy)-N-[(6,6-diphenyl-1,4-dioxan-2-yl)methyl]ethanamine
SMILESCOc1cccc(OC)c1OCCNCC1COCC(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C27H31NO5/c1-29-24-14-9-15-25(30-2)26(24)32-17-16-28-18-23-19-31-20-27(33-23,21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,23,28H,16-20H2,1-2H3
InChIKeyMFUWMPKHVOQTMZ-UHFFFAOYSA-N
XLogP4.03
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.03
H-Bond Donors ≤ 51
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-(2,6-dimethoxyphenoxy)-N-[(6,6-diphenyl-1,4-dioxan-2-yl)methyl]ethanamine?
The IUPAC name of 2-(2,6-dimethoxyphenoxy)-N-[(6,6-diphenyl-1,4-dioxan-2-yl)methyl]ethanamine (CID 25131193) is 2-(2,6-dimethoxyphenoxy)-N-[(6,6-diphenyl-1,4-dioxan-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-(2,6-dimethoxyphenoxy)-N-[(6,6-diphenyl-1,4-dioxan-2-yl)methyl]ethanamine?
The canonical SMILES for 2-(2,6-dimethoxyphenoxy)-N-[(6,6-diphenyl-1,4-dioxan-2-yl)methyl]ethanamine is COc1cccc(OC)c1OCCNCC1COCC(c2ccccc2)(c2ccccc2)O1.
What is the InChIKey of 2-(2,6-dimethoxyphenoxy)-N-[(6,6-diphenyl-1,4-dioxan-2-yl)methyl]ethanamine?
The InChIKey is MFUWMPKHVOQTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5/c1-29-24-14-9-15-25(30-2)26(24)32-17-16-28-18-23-19-31-20-27(33-23,21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,23,28H,16-20H2,1-2H3.
What are the key properties of 2-(2,6-dimethoxyphenoxy)-N-[(6,6-diphenyl-1,4-dioxan-2-yl)methyl]ethanamine?
2-(2,6-dimethoxyphenoxy)-N-[(6,6-diphenyl-1,4-dioxan-2-yl)methyl]ethanamine has a molecular weight of 449.55 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethoxyphenoxy)-N-[(6,6-diphenyl-1,4-dioxan-2-yl)methyl]ethanamine is sourced from PubChem (CID 25131193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).