3-[3,5-dimethoxy-4-[[3-(4-methoxyphenyl)propylamino]methyl]phenoxy]-N-phenylaniline

C31H34N2O4 — CID 162675423

IUPAC3-[3,5-dimethoxy-4-[[3-(4-methoxyphenyl)propylamino]methyl]phenoxy]-N-phenylaniline
SMILESCOc1ccc(CCCNCc2c(OC)cc(Oc3cccc(Nc4ccccc4)c3)cc2OC)cc1
InChIInChI=1S/C31H34N2O4/c1-34-26-16-14-23(15-17-26)9-8-18-32-22-29-30(35-2)20-28(21-31(29)36-3)37-27-13-7-12-25(19-27)33-24-10-5-4-6-11-24/h4-7,10-17,19-21,32-33H,8-9,18,22H2,1-3H3
InChIKeyXRCDNYXFMPXULT-UHFFFAOYSA-N
MW498.62 g/mol
LogP6.97
Rot. Bonds13

About 3-[3,5-dimethoxy-4-[[3-(4-methoxyphenyl)propylamino]methyl]phenoxy]-N-phenylaniline

3-[3,5-dimethoxy-4-[[3-(4-methoxyphenyl)propylamino]methyl]phenoxy]-N-phenylaniline (PubChem CID 162675423) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is 3-[3,5-dimethoxy-4-[[3-(4-methoxyphenyl)propylamino]methyl]phenoxy]-N-phenylaniline.

Molecular Properties

Compound Name3-[3,5-dimethoxy-4-[[3-(4-methoxyphenyl)propylamino]methyl]phenoxy]-N-phenylaniline
PubChem CID162675423
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC Name3-[3,5-dimethoxy-4-[[3-(4-methoxyphenyl)propylamino]methyl]phenoxy]-N-phenylaniline
SMILESCOc1ccc(CCCNCc2c(OC)cc(Oc3cccc(Nc4ccccc4)c3)cc2OC)cc1
InChIInChI=1S/C31H34N2O4/c1-34-26-16-14-23(15-17-26)9-8-18-32-22-29-30(35-2)20-28(21-31(29)36-3)37-27-13-7-12-25(19-27)33-24-10-5-4-6-11-24/h4-7,10-17,19-21,32-33H,8-9,18,22H2,1-3H3
InChIKeyXRCDNYXFMPXULT-UHFFFAOYSA-N
XLogP6.97
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 56.97
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 3-[3,5-dimethoxy-4-[[3-(4-methoxyphenyl)propylamino]methyl]phenoxy]-N-phenylaniline?
The IUPAC name of 3-[3,5-dimethoxy-4-[[3-(4-methoxyphenyl)propylamino]methyl]phenoxy]-N-phenylaniline (CID 162675423) is 3-[3,5-dimethoxy-4-[[3-(4-methoxyphenyl)propylamino]methyl]phenoxy]-N-phenylaniline.
What is the SMILES notation for 3-[3,5-dimethoxy-4-[[3-(4-methoxyphenyl)propylamino]methyl]phenoxy]-N-phenylaniline?
The canonical SMILES for 3-[3,5-dimethoxy-4-[[3-(4-methoxyphenyl)propylamino]methyl]phenoxy]-N-phenylaniline is COc1ccc(CCCNCc2c(OC)cc(Oc3cccc(Nc4ccccc4)c3)cc2OC)cc1.
What is the InChIKey of 3-[3,5-dimethoxy-4-[[3-(4-methoxyphenyl)propylamino]methyl]phenoxy]-N-phenylaniline?
The InChIKey is XRCDNYXFMPXULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O4/c1-34-26-16-14-23(15-17-26)9-8-18-32-22-29-30(35-2)20-28(21-31(29)36-3)37-27-13-7-12-25(19-27)33-24-10-5-4-6-11-24/h4-7,10-17,19-21,32-33H,8-9,18,22H2,1-3H3.
What are the key properties of 3-[3,5-dimethoxy-4-[[3-(4-methoxyphenyl)propylamino]methyl]phenoxy]-N-phenylaniline?
3-[3,5-dimethoxy-4-[[3-(4-methoxyphenyl)propylamino]methyl]phenoxy]-N-phenylaniline has a molecular weight of 498.62 g/mol, XLogP of 6.97, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethoxy-4-[[3-(4-methoxyphenyl)propylamino]methyl]phenoxy]-N-phenylaniline is sourced from PubChem (CID 162675423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).