3-[3,5-dimethoxy-4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline

C30H32N2O4 — CID 162643553

IUPAC3-[3,5-dimethoxy-4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline
SMILESCOc1ccc(CCNCc2c(OC)cc(Oc3cccc(Nc4ccccc4)c3)cc2OC)cc1
InChIInChI=1S/C30H32N2O4/c1-33-25-14-12-22(13-15-25)16-17-31-21-28-29(34-2)19-27(20-30(28)35-3)36-26-11-7-10-24(18-26)32-23-8-5-4-6-9-23/h4-15,18-20,31-32H,16-17,21H2,1-3H3
InChIKeyKSQMGAUJOFEMDM-UHFFFAOYSA-N
MW484.60 g/mol
LogP6.58
Rot. Bonds12

About 3-[3,5-dimethoxy-4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline

3-[3,5-dimethoxy-4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline (PubChem CID 162643553) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 3-[3,5-dimethoxy-4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline.

Molecular Properties

Compound Name3-[3,5-dimethoxy-4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline
PubChem CID162643553
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name3-[3,5-dimethoxy-4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline
SMILESCOc1ccc(CCNCc2c(OC)cc(Oc3cccc(Nc4ccccc4)c3)cc2OC)cc1
InChIInChI=1S/C30H32N2O4/c1-33-25-14-12-22(13-15-25)16-17-31-21-28-29(34-2)19-27(20-30(28)35-3)36-26-11-7-10-24(18-26)32-23-8-5-4-6-9-23/h4-15,18-20,31-32H,16-17,21H2,1-3H3
InChIKeyKSQMGAUJOFEMDM-UHFFFAOYSA-N
XLogP6.58
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 56.58
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-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline?
The IUPAC name of 3-[3,5-dimethoxy-4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline (CID 162643553) is 3-[3,5-dimethoxy-4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline.
What is the SMILES notation for 3-[3,5-dimethoxy-4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline?
The canonical SMILES for 3-[3,5-dimethoxy-4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline is COc1ccc(CCNCc2c(OC)cc(Oc3cccc(Nc4ccccc4)c3)cc2OC)cc1.
What is the InChIKey of 3-[3,5-dimethoxy-4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline?
The InChIKey is KSQMGAUJOFEMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-33-25-14-12-22(13-15-25)16-17-31-21-28-29(34-2)19-27(20-30(28)35-3)36-26-11-7-10-24(18-26)32-23-8-5-4-6-9-23/h4-15,18-20,31-32H,16-17,21H2,1-3H3.
What are the key properties of 3-[3,5-dimethoxy-4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline?
3-[3,5-dimethoxy-4-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline has a molecular weight of 484.60 g/mol, XLogP of 6.58, 12 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-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline is sourced from PubChem (CID 162643553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).