2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]ethanamine

C26H29NO3 — CID 1119876

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]ethanamine
SMILESCCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2cccc(C)c2)cc1
InChIInChI=1S/C26H29NO3/c1-3-28-24-10-7-22(8-11-24)17-27(18-23-6-4-5-20(2)15-23)14-13-21-9-12-25-26(16-21)30-19-29-25/h4-12,15-16H,3,13-14,17-19H2,1-2H3
InChIKeyVSQRNEUSSTZOHV-UHFFFAOYSA-N
MW403.52 g/mol
LogP5.37
Rot. Bonds9

About 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]ethanamine

2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]ethanamine (PubChem CID 1119876) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]ethanamine
PubChem CID1119876
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]ethanamine
SMILESCCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2cccc(C)c2)cc1
InChIInChI=1S/C26H29NO3/c1-3-28-24-10-7-22(8-11-24)17-27(18-23-6-4-5-20(2)15-23)14-13-21-9-12-25-26(16-21)30-19-29-25/h4-12,15-16H,3,13-14,17-19H2,1-2H3
InChIKeyVSQRNEUSSTZOHV-UHFFFAOYSA-N
XLogP5.37
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.52
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]ethanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]ethanamine (CID 1119876) is 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]ethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]ethanamine is CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2cccc(C)c2)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]ethanamine?
The InChIKey is VSQRNEUSSTZOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO3/c1-3-28-24-10-7-22(8-11-24)17-27(18-23-6-4-5-20(2)15-23)14-13-21-9-12-25-26(16-21)30-19-29-25/h4-12,15-16H,3,13-14,17-19H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]ethanamine?
2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]ethanamine has a molecular weight of 403.52 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 1119876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).