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

C30H32N2O4 — CID 162670153

IUPAC4-[2,4-dimethoxy-3-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline
SMILESCOc1ccc(CCNCc2c(OC)ccc(Oc3ccc(Nc4ccccc4)cc3)c2OC)cc1
InChIInChI=1S/C30H32N2O4/c1-33-25-13-9-22(10-14-25)19-20-31-21-27-28(34-2)17-18-29(30(27)35-3)36-26-15-11-24(12-16-26)32-23-7-5-4-6-8-23/h4-18,31-32H,19-21H2,1-3H3
InChIKeyQNFSUYNGCAVGMA-UHFFFAOYSA-N
MW484.60 g/mol
LogP6.58
Rot. Bonds12

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

4-[2,4-dimethoxy-3-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline (PubChem CID 162670153) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 4-[2,4-dimethoxy-3-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline.

Molecular Properties

Compound Name4-[2,4-dimethoxy-3-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline
PubChem CID162670153
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name4-[2,4-dimethoxy-3-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline
SMILESCOc1ccc(CCNCc2c(OC)ccc(Oc3ccc(Nc4ccccc4)cc3)c2OC)cc1
InChIInChI=1S/C30H32N2O4/c1-33-25-13-9-22(10-14-25)19-20-31-21-27-28(34-2)17-18-29(30(27)35-3)36-26-15-11-24(12-16-26)32-23-7-5-4-6-8-23/h4-18,31-32H,19-21H2,1-3H3
InChIKeyQNFSUYNGCAVGMA-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 4-[2,4-dimethoxy-3-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline?
The IUPAC name of 4-[2,4-dimethoxy-3-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline (CID 162670153) is 4-[2,4-dimethoxy-3-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline.
What is the SMILES notation for 4-[2,4-dimethoxy-3-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline?
The canonical SMILES for 4-[2,4-dimethoxy-3-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline is COc1ccc(CCNCc2c(OC)ccc(Oc3ccc(Nc4ccccc4)cc3)c2OC)cc1.
What is the InChIKey of 4-[2,4-dimethoxy-3-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline?
The InChIKey is QNFSUYNGCAVGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-33-25-13-9-22(10-14-25)19-20-31-21-27-28(34-2)17-18-29(30(27)35-3)36-26-15-11-24(12-16-26)32-23-7-5-4-6-8-23/h4-18,31-32H,19-21H2,1-3H3.
What are the key properties of 4-[2,4-dimethoxy-3-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline?
4-[2,4-dimethoxy-3-[[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 4-[2,4-dimethoxy-3-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-phenylaniline is sourced from PubChem (CID 162670153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).