N-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]-2-(2-ethoxyphenoxy)ethanamine

C26H29NO4 — CID 46882085

IUPACN-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]-2-(2-ethoxyphenoxy)ethanamine
SMILESCCOc1ccccc1OCCNCC1COC(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C26H29NO4/c1-2-28-24-15-9-10-16-25(24)29-18-17-27-19-23-20-30-26(31-23,21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-16,23,27H,2,17-20H2,1H3
InChIKeyCLADBLWFXVASRD-UHFFFAOYSA-N
MW419.52 g/mol
LogP4.37
Rot. Bonds10

About N-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]-2-(2-ethoxyphenoxy)ethanamine

N-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]-2-(2-ethoxyphenoxy)ethanamine (PubChem CID 46882085) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is N-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]-2-(2-ethoxyphenoxy)ethanamine.

Molecular Properties

Compound NameN-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]-2-(2-ethoxyphenoxy)ethanamine
PubChem CID46882085
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC NameN-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]-2-(2-ethoxyphenoxy)ethanamine
SMILESCCOc1ccccc1OCCNCC1COC(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C26H29NO4/c1-2-28-24-15-9-10-16-25(24)29-18-17-27-19-23-20-30-26(31-23,21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-16,23,27H,2,17-20H2,1H3
InChIKeyCLADBLWFXVASRD-UHFFFAOYSA-N
XLogP4.37
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]-2-(2-ethoxyphenoxy)ethanamine?
The IUPAC name of N-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]-2-(2-ethoxyphenoxy)ethanamine (CID 46882085) is N-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]-2-(2-ethoxyphenoxy)ethanamine.
What is the SMILES notation for N-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]-2-(2-ethoxyphenoxy)ethanamine?
The canonical SMILES for N-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]-2-(2-ethoxyphenoxy)ethanamine is CCOc1ccccc1OCCNCC1COC(c2ccccc2)(c2ccccc2)O1.
What is the InChIKey of N-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]-2-(2-ethoxyphenoxy)ethanamine?
The InChIKey is CLADBLWFXVASRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-2-28-24-15-9-10-16-25(24)29-18-17-27-19-23-20-30-26(31-23,21-11-5-3-6-12-21)22-13-7-4-8-14-22/h3-16,23,27H,2,17-20H2,1H3.
What are the key properties of N-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]-2-(2-ethoxyphenoxy)ethanamine?
N-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]-2-(2-ethoxyphenoxy)ethanamine has a molecular weight of 419.52 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]-2-(2-ethoxyphenoxy)ethanamine is sourced from PubChem (CID 46882085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).