4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]-N-(2-pyrrolidin-1-ylethyl)aniline

C34H43N3O — CID 162646855

IUPAC4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]-N-(2-pyrrolidin-1-ylethyl)aniline
SMILESCC/C(=C(/c1ccc(NCCN2CCCC2)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C34H43N3O/c1-2-33(28-10-4-3-5-11-28)34(29-12-16-31(17-13-29)35-20-25-36-21-6-7-22-36)30-14-18-32(19-15-30)38-27-26-37-23-8-9-24-37/h3-5,10-19,35H,2,6-9,20-27H2,1H3/b34-33+
InChIKeyNMZVJUBMFDYEMH-JEIPZWNWSA-N
MW509.74 g/mol
LogP7.04
Rot. Bonds12

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

4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]-N-(2-pyrrolidin-1-ylethyl)aniline (PubChem CID 162646855) has the molecular formula C34H43N3O and a molecular weight of 509.74 g/mol. Its IUPAC name is 4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]-N-(2-pyrrolidin-1-ylethyl)aniline.

Molecular Properties

Compound Name4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]-N-(2-pyrrolidin-1-ylethyl)aniline
PubChem CID162646855
Molecular FormulaC34H43N3O
Molecular Weight509.74 g/mol
Exact Mass509.34
IUPAC Name4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]-N-(2-pyrrolidin-1-ylethyl)aniline
SMILESCC/C(=C(/c1ccc(NCCN2CCCC2)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1
InChIInChI=1S/C34H43N3O/c1-2-33(28-10-4-3-5-11-28)34(29-12-16-31(17-13-29)35-20-25-36-21-6-7-22-36)30-14-18-32(19-15-30)38-27-26-37-23-8-9-24-37/h3-5,10-19,35H,2,6-9,20-27H2,1H3/b34-33+
InChIKeyNMZVJUBMFDYEMH-JEIPZWNWSA-N
XLogP7.04
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.74
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]-N-(2-pyrrolidin-1-ylethyl)aniline?
The IUPAC name of 4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]-N-(2-pyrrolidin-1-ylethyl)aniline (CID 162646855) is 4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]-N-(2-pyrrolidin-1-ylethyl)aniline.
What is the SMILES notation for 4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]-N-(2-pyrrolidin-1-ylethyl)aniline?
The canonical SMILES for 4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]-N-(2-pyrrolidin-1-ylethyl)aniline is CC/C(=C(/c1ccc(NCCN2CCCC2)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1.
What is the InChIKey of 4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]-N-(2-pyrrolidin-1-ylethyl)aniline?
The InChIKey is NMZVJUBMFDYEMH-JEIPZWNWSA-N. The full InChI is InChI=1S/C34H43N3O/c1-2-33(28-10-4-3-5-11-28)34(29-12-16-31(17-13-29)35-20-25-36-21-6-7-22-36)30-14-18-32(19-15-30)38-27-26-37-23-8-9-24-37/h3-5,10-19,35H,2,6-9,20-27H2,1H3/b34-33+.
What are the key properties of 4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]-N-(2-pyrrolidin-1-ylethyl)aniline?
4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]-N-(2-pyrrolidin-1-ylethyl)aniline has a molecular weight of 509.74 g/mol, XLogP of 7.04, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]but-1-enyl]-N-(2-pyrrolidin-1-ylethyl)aniline is sourced from PubChem (CID 162646855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).