2-[4-[(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]but-2-en-2-yl]phenoxy]-N,N-diethylethanamine

C28H42N2O2 — CID 3038049

IUPAC2-[4-[(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]but-2-en-2-yl]phenoxy]-N,N-diethylethanamine
SMILESCCN(CC)CCOc1ccc(/C(C)=C(\C)c2ccc(OCCN(CC)CC)cc2)cc1
InChIInChI=1S/C28H42N2O2/c1-7-29(8-2)19-21-31-27-15-11-25(12-16-27)23(5)24(6)26-13-17-28(18-14-26)32-22-20-30(9-3)10-4/h11-18H,7-10,19-22H2,1-6H3/b24-23+
InChIKeyCCPKNXRQRGVAMI-WCWDXBQESA-N
MW438.66 g/mol
LogP6.08
Rot. Bonds14

About 2-[4-[(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]but-2-en-2-yl]phenoxy]-N,N-diethylethanamine

2-[4-[(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]but-2-en-2-yl]phenoxy]-N,N-diethylethanamine (PubChem CID 3038049) has the molecular formula C28H42N2O2 and a molecular weight of 438.66 g/mol. Its IUPAC name is 2-[4-[(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]but-2-en-2-yl]phenoxy]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[4-[(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]but-2-en-2-yl]phenoxy]-N,N-diethylethanamine
PubChem CID3038049
Molecular FormulaC28H42N2O2
Molecular Weight438.66 g/mol
Exact Mass438.32
IUPAC Name2-[4-[(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]but-2-en-2-yl]phenoxy]-N,N-diethylethanamine
SMILESCCN(CC)CCOc1ccc(/C(C)=C(\C)c2ccc(OCCN(CC)CC)cc2)cc1
InChIInChI=1S/C28H42N2O2/c1-7-29(8-2)19-21-31-27-15-11-25(12-16-27)23(5)24(6)26-13-17-28(18-14-26)32-22-20-30(9-3)10-4/h11-18H,7-10,19-22H2,1-6H3/b24-23+
InChIKeyCCPKNXRQRGVAMI-WCWDXBQESA-N
XLogP6.08
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.66
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(Z)-1,2-diphenylprop-1-enyl]phenoxy]-N,N-diethylethanamine
CID 145071342
4-[2-(diethylamino)ethoxy]benzenecarbothioamide
CID 20987052
N,N-diethyl-2-(4-fluorophenoxy)ethanamine
CID 867210
1-[4-[3-(diethylamino)propoxy]phenyl]ethanone;methane
CID 161301503
N,N-diethyl-2-[4-[(E)-1-(4-methoxyphenyl)prop-1-en-2-yl]phenoxy]ethanamine
CID 6913690
[4-[2-(diethylamino)ethoxy]phenyl] propanoate
CID 90991611
3-[4-[2-(diethylamino)ethoxy]phenyl]pentan-3-amine
CID 138678165
2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;hydrobromide
CID 157036879
4-[2-[ethyl(propyl)amino]ethoxy]benzenecarbothioamide
CID 43290637
5-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylprop-1-enyl]-2-methoxyphenol
CID 90213605
[4-[(E)-2-(4-chlorophenyl)-1-[4-[2-(diethylamino)ethoxy]phenyl]prop-1-enyl]phenyl] butanoate
CID 155808930
2-[4-[(1Z,3E)-2-chloro-1-(4-fluorophenyl)-3-methylpenta-1,3-dienyl]phenoxy]-N,N-diethylethanamine
CID 164901752

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]but-2-en-2-yl]phenoxy]-N,N-diethylethanamine?
The IUPAC name of 2-[4-[(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]but-2-en-2-yl]phenoxy]-N,N-diethylethanamine (CID 3038049) is 2-[4-[(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]but-2-en-2-yl]phenoxy]-N,N-diethylethanamine.
What is the SMILES notation for 2-[4-[(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]but-2-en-2-yl]phenoxy]-N,N-diethylethanamine?
The canonical SMILES for 2-[4-[(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]but-2-en-2-yl]phenoxy]-N,N-diethylethanamine is CCN(CC)CCOc1ccc(/C(C)=C(\C)c2ccc(OCCN(CC)CC)cc2)cc1.
What is the InChIKey of 2-[4-[(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]but-2-en-2-yl]phenoxy]-N,N-diethylethanamine?
The InChIKey is CCPKNXRQRGVAMI-WCWDXBQESA-N. The full InChI is InChI=1S/C28H42N2O2/c1-7-29(8-2)19-21-31-27-15-11-25(12-16-27)23(5)24(6)26-13-17-28(18-14-26)32-22-20-30(9-3)10-4/h11-18H,7-10,19-22H2,1-6H3/b24-23+.
What are the key properties of 2-[4-[(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]but-2-en-2-yl]phenoxy]-N,N-diethylethanamine?
2-[4-[(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]but-2-en-2-yl]phenoxy]-N,N-diethylethanamine has a molecular weight of 438.66 g/mol, XLogP of 6.08, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-[4-[2-(diethylamino)ethoxy]phenyl]but-2-en-2-yl]phenoxy]-N,N-diethylethanamine is sourced from PubChem (CID 3038049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).