2-[[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anilino]methyl]-4-(dimethylamino)phenol

C25H28N2O3 — CID 71764406

IUPAC2-[[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anilino]methyl]-4-(dimethylamino)phenol
SMILESCOc1cc(/C=C/c2ccc(NCc3cc(N(C)C)ccc3O)cc2)cc(OC)c1
InChIInChI=1S/C25H28N2O3/c1-27(2)22-11-12-25(28)20(15-22)17-26-21-9-7-18(8-10-21)5-6-19-13-23(29-3)16-24(14-19)30-4/h5-16,26,28H,17H2,1-4H3/b6-5+
InChIKeyARWNSSJFJLNQOG-AATRIKPKSA-N
MW404.51 g/mol
LogP5.26
Rot. Bonds8

About 2-[[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anilino]methyl]-4-(dimethylamino)phenol

2-[[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anilino]methyl]-4-(dimethylamino)phenol (PubChem CID 71764406) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-[[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anilino]methyl]-4-(dimethylamino)phenol.

Molecular Properties

Compound Name2-[[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anilino]methyl]-4-(dimethylamino)phenol
PubChem CID71764406
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name2-[[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anilino]methyl]-4-(dimethylamino)phenol
SMILESCOc1cc(/C=C/c2ccc(NCc3cc(N(C)C)ccc3O)cc2)cc(OC)c1
InChIInChI=1S/C25H28N2O3/c1-27(2)22-11-12-25(28)20(15-22)17-26-21-9-7-18(8-10-21)5-6-19-13-23(29-3)16-24(14-19)30-4/h5-16,26,28H,17H2,1-4H3/b6-5+
InChIKeyARWNSSJFJLNQOG-AATRIKPKSA-N
XLogP5.26
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-(((2-(Benzyloxy)phenyl)methyl)amino)phenol
CID 833990
2-(((4-Methoxyphenyl)amino)methyl)phenol
CID 269972
4-[1-Hydroxy-2-[2-[4-(4-methoxyanilino)phenyl]ethylamino]ethyl]-2-(hydroxymethyl)phenol
CID 10287658
N-[(3,5-dimethoxyphenyl)methyl]-2-[2-(3-methoxyphenyl)ethyl]aniline
CID 24807982
1-[(3,5-Dimethoxyphenyl)methyl]-2,2,4-trimethylquinolin-6-ol
CID 45484238
4-[2-[2-[4-[[2-(2,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 57403563
4-methoxy-2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]phenol
CID 122179922
2-[[4-(4-Methoxyphenyl)anilino]methyl]phenol
CID 122182734
4-{[3-(Benzyloxy)benzyl]amino}phenol
CID 833984
N-(3,5-Dimethoxybenzyl)-4-methoxyaniline
CID 364713
3-[[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]anilino]methyl]benzene-1,2-diol
CID 71764829
5-[(E)-2-[4-[(2-hydroxy-5-nitrophenyl)methylamino]phenyl]ethenyl]benzene-1,3-diol
CID 71764830

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anilino]methyl]-4-(dimethylamino)phenol?
The IUPAC name of 2-[[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anilino]methyl]-4-(dimethylamino)phenol (CID 71764406) is 2-[[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anilino]methyl]-4-(dimethylamino)phenol.
What is the SMILES notation for 2-[[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anilino]methyl]-4-(dimethylamino)phenol?
The canonical SMILES for 2-[[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anilino]methyl]-4-(dimethylamino)phenol is COc1cc(/C=C/c2ccc(NCc3cc(N(C)C)ccc3O)cc2)cc(OC)c1.
What is the InChIKey of 2-[[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anilino]methyl]-4-(dimethylamino)phenol?
The InChIKey is ARWNSSJFJLNQOG-AATRIKPKSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-27(2)22-11-12-25(28)20(15-22)17-26-21-9-7-18(8-10-21)5-6-19-13-23(29-3)16-24(14-19)30-4/h5-16,26,28H,17H2,1-4H3/b6-5+.
What are the key properties of 2-[[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anilino]methyl]-4-(dimethylamino)phenol?
2-[[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anilino]methyl]-4-(dimethylamino)phenol has a molecular weight of 404.51 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]anilino]methyl]-4-(dimethylamino)phenol is sourced from PubChem (CID 71764406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).