2-[4-(dimethylamino)phenyl]-N-[[2-[2-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]phenyl]methyl]acetamide

C31H30N2O2 — CID 86293640

IUPAC2-[4-(dimethylamino)phenyl]-N-[[2-[2-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]phenyl]methyl]acetamide
SMILESCN(C)c1ccc(CC(=O)NCc2ccccc2-c2ccccc2/C=C/c2ccc(O)cc2)cc1
InChIInChI=1S/C31H30N2O2/c1-33(2)27-17-12-24(13-18-27)21-31(35)32-22-26-8-4-6-10-30(26)29-9-5-3-7-25(29)16-11-23-14-19-28(34)20-15-23/h3-20,34H,21-22H2,1-2H3,(H,32,35)/b16-11+
InChIKeyQJJKCOONRIKAGJ-LFIBNONCSA-N
MW462.59 g/mol
LogP6.15
Rot. Bonds8

About 2-[4-(dimethylamino)phenyl]-N-[[2-[2-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]phenyl]methyl]acetamide

2-[4-(dimethylamino)phenyl]-N-[[2-[2-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]phenyl]methyl]acetamide (PubChem CID 86293640) has the molecular formula C31H30N2O2 and a molecular weight of 462.59 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-N-[[2-[2-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-N-[[2-[2-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]phenyl]methyl]acetamide
PubChem CID86293640
Molecular FormulaC31H30N2O2
Molecular Weight462.59 g/mol
Exact Mass462.23
IUPAC Name2-[4-(dimethylamino)phenyl]-N-[[2-[2-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]phenyl]methyl]acetamide
SMILESCN(C)c1ccc(CC(=O)NCc2ccccc2-c2ccccc2/C=C/c2ccc(O)cc2)cc1
InChIInChI=1S/C31H30N2O2/c1-33(2)27-17-12-24(13-18-27)21-31(35)32-22-26-8-4-6-10-30(26)29-9-5-3-7-25(29)16-11-23-14-19-28(34)20-15-23/h3-20,34H,21-22H2,1-2H3,(H,32,35)/b16-11+
InChIKeyQJJKCOONRIKAGJ-LFIBNONCSA-N
XLogP6.15
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-N-[[2-[2-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]phenyl]methyl]acetamide?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-N-[[2-[2-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]phenyl]methyl]acetamide (CID 86293640) is 2-[4-(dimethylamino)phenyl]-N-[[2-[2-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-N-[[2-[2-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-N-[[2-[2-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]phenyl]methyl]acetamide is CN(C)c1ccc(CC(=O)NCc2ccccc2-c2ccccc2/C=C/c2ccc(O)cc2)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-N-[[2-[2-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]phenyl]methyl]acetamide?
The InChIKey is QJJKCOONRIKAGJ-LFIBNONCSA-N. The full InChI is InChI=1S/C31H30N2O2/c1-33(2)27-17-12-24(13-18-27)21-31(35)32-22-26-8-4-6-10-30(26)29-9-5-3-7-25(29)16-11-23-14-19-28(34)20-15-23/h3-20,34H,21-22H2,1-2H3,(H,32,35)/b16-11+.
What are the key properties of 2-[4-(dimethylamino)phenyl]-N-[[2-[2-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]phenyl]methyl]acetamide?
2-[4-(dimethylamino)phenyl]-N-[[2-[2-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]phenyl]methyl]acetamide has a molecular weight of 462.59 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-N-[[2-[2-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 86293640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).