4-[(E)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylbut-1-enyl]-N-(2-morpholin-4-ylethyl)aniline

C34H43N3O3 — CID 162673587

IUPAC4-[(E)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylbut-1-enyl]-N-(2-morpholin-4-ylethyl)aniline
SMILESCC/C(=C(/c1ccc(NCCN2CCOCC2)cc1)c1ccc(OCCN2CCOCC2)cc1)c1ccccc1
InChIInChI=1S/C34H43N3O3/c1-2-33(28-6-4-3-5-7-28)34(29-8-12-31(13-9-29)35-16-17-36-18-23-38-24-19-36)30-10-14-32(15-11-30)40-27-22-37-20-25-39-26-21-37/h3-15,35H,2,16-27H2,1H3/b34-33+
InChIKeySKJNKIGQWDQUPS-JEIPZWNWSA-N
MW541.74 g/mol
LogP5.51
Rot. Bonds12

About 4-[(E)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylbut-1-enyl]-N-(2-morpholin-4-ylethyl)aniline

4-[(E)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylbut-1-enyl]-N-(2-morpholin-4-ylethyl)aniline (PubChem CID 162673587) has the molecular formula C34H43N3O3 and a molecular weight of 541.74 g/mol. Its IUPAC name is 4-[(E)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylbut-1-enyl]-N-(2-morpholin-4-ylethyl)aniline.

Molecular Properties

Compound Name4-[(E)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylbut-1-enyl]-N-(2-morpholin-4-ylethyl)aniline
PubChem CID162673587
Molecular FormulaC34H43N3O3
Molecular Weight541.74 g/mol
Exact Mass541.33
IUPAC Name4-[(E)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylbut-1-enyl]-N-(2-morpholin-4-ylethyl)aniline
SMILESCC/C(=C(/c1ccc(NCCN2CCOCC2)cc1)c1ccc(OCCN2CCOCC2)cc1)c1ccccc1
InChIInChI=1S/C34H43N3O3/c1-2-33(28-6-4-3-5-7-28)34(29-8-12-31(13-9-29)35-16-17-36-18-23-38-24-19-36)30-10-14-32(15-11-30)40-27-22-37-20-25-39-26-21-37/h3-15,35H,2,16-27H2,1H3/b34-33+
InChIKeySKJNKIGQWDQUPS-JEIPZWNWSA-N
XLogP5.51
TPSA46.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.74
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylbut-1-enyl]-N-(2-morpholin-4-ylethyl)aniline?
The IUPAC name of 4-[(E)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylbut-1-enyl]-N-(2-morpholin-4-ylethyl)aniline (CID 162673587) is 4-[(E)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylbut-1-enyl]-N-(2-morpholin-4-ylethyl)aniline.
What is the SMILES notation for 4-[(E)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylbut-1-enyl]-N-(2-morpholin-4-ylethyl)aniline?
The canonical SMILES for 4-[(E)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylbut-1-enyl]-N-(2-morpholin-4-ylethyl)aniline is CC/C(=C(/c1ccc(NCCN2CCOCC2)cc1)c1ccc(OCCN2CCOCC2)cc1)c1ccccc1.
What is the InChIKey of 4-[(E)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylbut-1-enyl]-N-(2-morpholin-4-ylethyl)aniline?
The InChIKey is SKJNKIGQWDQUPS-JEIPZWNWSA-N. The full InChI is InChI=1S/C34H43N3O3/c1-2-33(28-6-4-3-5-7-28)34(29-8-12-31(13-9-29)35-16-17-36-18-23-38-24-19-36)30-10-14-32(15-11-30)40-27-22-37-20-25-39-26-21-37/h3-15,35H,2,16-27H2,1H3/b34-33+.
What are the key properties of 4-[(E)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylbut-1-enyl]-N-(2-morpholin-4-ylethyl)aniline?
4-[(E)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylbut-1-enyl]-N-(2-morpholin-4-ylethyl)aniline has a molecular weight of 541.74 g/mol, XLogP of 5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylbut-1-enyl]-N-(2-morpholin-4-ylethyl)aniline is sourced from PubChem (CID 162673587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).