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

C27H31NO3 — CID 1119870

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(4-ethylphenyl)methyl]ethanamine
SMILESCCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2ccc(CC)cc2)cc1
InChIInChI=1S/C27H31NO3/c1-3-21-5-7-23(8-6-21)18-28(19-24-9-12-25(13-10-24)29-4-2)16-15-22-11-14-26-27(17-22)31-20-30-26/h5-14,17H,3-4,15-16,18-20H2,1-2H3
InChIKeyPMFRHYULUAJIEK-UHFFFAOYSA-N
MW417.55 g/mol
LogP5.62
Rot. Bonds10

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

2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(4-ethylphenyl)methyl]ethanamine (PubChem CID 1119870) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(4-ethylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(4-ethylphenyl)methyl]ethanamine
PubChem CID1119870
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(4-ethylphenyl)methyl]ethanamine
SMILESCCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2ccc(CC)cc2)cc1
InChIInChI=1S/C27H31NO3/c1-3-21-5-7-23(8-6-21)18-28(19-24-9-12-25(13-10-24)29-4-2)16-15-22-11-14-26-27(17-22)31-20-30-26/h5-14,17H,3-4,15-16,18-20H2,1-2H3
InChIKeyPMFRHYULUAJIEK-UHFFFAOYSA-N
XLogP5.62
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.62
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-[(4-ethylphenyl)methyl]ethanamine?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(4-ethylphenyl)methyl]ethanamine (CID 1119870) is 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(4-ethylphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(4-ethylphenyl)methyl]ethanamine?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(4-ethylphenyl)methyl]ethanamine is CCOc1ccc(CN(CCc2ccc3c(c2)OCO3)Cc2ccc(CC)cc2)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(4-ethylphenyl)methyl]ethanamine?
The InChIKey is PMFRHYULUAJIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3/c1-3-21-5-7-23(8-6-21)18-28(19-24-9-12-25(13-10-24)29-4-2)16-15-22-11-14-26-27(17-22)31-20-30-26/h5-14,17H,3-4,15-16,18-20H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(4-ethylphenyl)methyl]ethanamine?
2-(1,3-benzodioxol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-[(4-ethylphenyl)methyl]ethanamine has a molecular weight of 417.55 g/mol, XLogP of 5.62, 10 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-[(4-ethylphenyl)methyl]ethanamine is sourced from PubChem (CID 1119870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).