1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-N-[4-(2-methoxyphenoxy)phenyl]methanimine

C26H28N2O4 — CID 126111922

IUPAC1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-N-[4-(2-methoxyphenoxy)phenyl]methanimine
SMILESCOc1cc(N2CCCC2)c(OC)cc1/C=N/c1ccc(Oc2ccccc2OC)cc1
InChIInChI=1S/C26H28N2O4/c1-29-23-8-4-5-9-24(23)32-21-12-10-20(11-13-21)27-18-19-16-26(31-3)22(17-25(19)30-2)28-14-6-7-15-28/h4-5,8-13,16-18H,6-7,14-15H2,1-3H3/b27-18+
InChIKeyLJAWHBNMKRODRD-OVVQPSECSA-N
MW432.52 g/mol
LogP5.86
Rot. Bonds8

About 1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-N-[4-(2-methoxyphenoxy)phenyl]methanimine

1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-N-[4-(2-methoxyphenoxy)phenyl]methanimine (PubChem CID 126111922) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-N-[4-(2-methoxyphenoxy)phenyl]methanimine.

Molecular Properties

Compound Name1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-N-[4-(2-methoxyphenoxy)phenyl]methanimine
PubChem CID126111922
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-N-[4-(2-methoxyphenoxy)phenyl]methanimine
SMILESCOc1cc(N2CCCC2)c(OC)cc1/C=N/c1ccc(Oc2ccccc2OC)cc1
InChIInChI=1S/C26H28N2O4/c1-29-23-8-4-5-9-24(23)32-21-12-10-20(11-13-21)27-18-19-16-26(31-3)22(17-25(19)30-2)28-14-6-7-15-28/h4-5,8-13,16-18H,6-7,14-15H2,1-3H3/b27-18+
InChIKeyLJAWHBNMKRODRD-OVVQPSECSA-N
XLogP5.86
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-N-[4-(2-methoxyphenoxy)phenyl]methanimine?
The IUPAC name of 1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-N-[4-(2-methoxyphenoxy)phenyl]methanimine (CID 126111922) is 1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-N-[4-(2-methoxyphenoxy)phenyl]methanimine.
What is the SMILES notation for 1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-N-[4-(2-methoxyphenoxy)phenyl]methanimine?
The canonical SMILES for 1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-N-[4-(2-methoxyphenoxy)phenyl]methanimine is COc1cc(N2CCCC2)c(OC)cc1/C=N/c1ccc(Oc2ccccc2OC)cc1.
What is the InChIKey of 1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-N-[4-(2-methoxyphenoxy)phenyl]methanimine?
The InChIKey is LJAWHBNMKRODRD-OVVQPSECSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-29-23-8-4-5-9-24(23)32-21-12-10-20(11-13-21)27-18-19-16-26(31-3)22(17-25(19)30-2)28-14-6-7-15-28/h4-5,8-13,16-18H,6-7,14-15H2,1-3H3/b27-18+.
What are the key properties of 1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-N-[4-(2-methoxyphenoxy)phenyl]methanimine?
1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-N-[4-(2-methoxyphenoxy)phenyl]methanimine has a molecular weight of 432.52 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-N-[4-(2-methoxyphenoxy)phenyl]methanimine is sourced from PubChem (CID 126111922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).