2-[4-[2-cyclopentyl-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]-N,N-dimethylethanamine

C33H42N2O2 — CID 172640286

IUPAC2-[4-[2-cyclopentyl-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc(C(=C(c2ccccc2)C2CCCC2)c2ccc(OCCN(C)C)cc2)cc1
InChIInChI=1S/C33H42N2O2/c1-34(2)22-24-36-30-18-14-28(15-19-30)33(29-16-20-31(21-17-29)37-25-23-35(3)4)32(27-12-8-9-13-27)26-10-6-5-7-11-26/h5-7,10-11,14-21,27H,8-9,12-13,22-25H2,1-4H3
InChIKeyYJVMRPXHXZICOV-UHFFFAOYSA-N
MW498.71 g/mol
LogP6.72
Rot. Bonds12

About 2-[4-[2-cyclopentyl-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]-N,N-dimethylethanamine

2-[4-[2-cyclopentyl-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]-N,N-dimethylethanamine (PubChem CID 172640286) has the molecular formula C33H42N2O2 and a molecular weight of 498.71 g/mol. Its IUPAC name is 2-[4-[2-cyclopentyl-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[2-cyclopentyl-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]-N,N-dimethylethanamine
PubChem CID172640286
Molecular FormulaC33H42N2O2
Molecular Weight498.71 g/mol
Exact Mass498.32
IUPAC Name2-[4-[2-cyclopentyl-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1ccc(C(=C(c2ccccc2)C2CCCC2)c2ccc(OCCN(C)C)cc2)cc1
InChIInChI=1S/C33H42N2O2/c1-34(2)22-24-36-30-18-14-28(15-19-30)33(29-16-20-31(21-17-29)37-25-23-35(3)4)32(27-12-8-9-13-27)26-10-6-5-7-11-26/h5-7,10-11,14-21,27H,8-9,12-13,22-25H2,1-4H3
InChIKeyYJVMRPXHXZICOV-UHFFFAOYSA-N
XLogP6.72
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.71
LogP ≤ 56.72
H-Bond Donors ≤ 50
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 2-[4-[2-cyclopentyl-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[2-cyclopentyl-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]-N,N-dimethylethanamine (CID 172640286) is 2-[4-[2-cyclopentyl-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[2-cyclopentyl-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[2-cyclopentyl-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1ccc(C(=C(c2ccccc2)C2CCCC2)c2ccc(OCCN(C)C)cc2)cc1.
What is the InChIKey of 2-[4-[2-cyclopentyl-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is YJVMRPXHXZICOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O2/c1-34(2)22-24-36-30-18-14-28(15-19-30)33(29-16-20-31(21-17-29)37-25-23-35(3)4)32(27-12-8-9-13-27)26-10-6-5-7-11-26/h5-7,10-11,14-21,27H,8-9,12-13,22-25H2,1-4H3.
What are the key properties of 2-[4-[2-cyclopentyl-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]-N,N-dimethylethanamine?
2-[4-[2-cyclopentyl-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 498.71 g/mol, XLogP of 6.72, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-cyclopentyl-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 172640286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).