3-[[3-(dimethylamino)phenyl]-(4-methoxyphenyl)-(3-phenylpropoxy)methyl]-N,N-dimethylaniline

C33H38N2O2 — CID 53469286

IUPAC3-[[3-(dimethylamino)phenyl]-(4-methoxyphenyl)-(3-phenylpropoxy)methyl]-N,N-dimethylaniline
SMILESCOc1ccc(C(OCCCc2ccccc2)(c2cccc(N(C)C)c2)c2cccc(N(C)C)c2)cc1
InChIInChI=1S/C33H38N2O2/c1-34(2)30-17-9-15-28(24-30)33(27-19-21-32(36-5)22-20-27,29-16-10-18-31(25-29)35(3)4)37-23-11-14-26-12-7-6-8-13-26/h6-10,12-13,15-22,24-25H,11,14,23H2,1-5H3
InChIKeyJKULWNCINOLOAW-UHFFFAOYSA-N
MW494.68 g/mol
LogP6.77
Rot. Bonds11

About 3-[[3-(dimethylamino)phenyl]-(4-methoxyphenyl)-(3-phenylpropoxy)methyl]-N,N-dimethylaniline

3-[[3-(dimethylamino)phenyl]-(4-methoxyphenyl)-(3-phenylpropoxy)methyl]-N,N-dimethylaniline (PubChem CID 53469286) has the molecular formula C33H38N2O2 and a molecular weight of 494.68 g/mol. Its IUPAC name is 3-[[3-(dimethylamino)phenyl]-(4-methoxyphenyl)-(3-phenylpropoxy)methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name3-[[3-(dimethylamino)phenyl]-(4-methoxyphenyl)-(3-phenylpropoxy)methyl]-N,N-dimethylaniline
PubChem CID53469286
Molecular FormulaC33H38N2O2
Molecular Weight494.68 g/mol
Exact Mass494.29
IUPAC Name3-[[3-(dimethylamino)phenyl]-(4-methoxyphenyl)-(3-phenylpropoxy)methyl]-N,N-dimethylaniline
SMILESCOc1ccc(C(OCCCc2ccccc2)(c2cccc(N(C)C)c2)c2cccc(N(C)C)c2)cc1
InChIInChI=1S/C33H38N2O2/c1-34(2)30-17-9-15-28(24-30)33(27-19-21-32(36-5)22-20-27,29-16-10-18-31(25-29)35(3)4)37-23-11-14-26-12-7-6-8-13-26/h6-10,12-13,15-22,24-25H,11,14,23H2,1-5H3
InChIKeyJKULWNCINOLOAW-UHFFFAOYSA-N
XLogP6.77
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(dimethylamino)phenyl]-(4-methoxyphenyl)-(3-phenylpropoxy)methyl]-N,N-dimethylaniline?
The IUPAC name of 3-[[3-(dimethylamino)phenyl]-(4-methoxyphenyl)-(3-phenylpropoxy)methyl]-N,N-dimethylaniline (CID 53469286) is 3-[[3-(dimethylamino)phenyl]-(4-methoxyphenyl)-(3-phenylpropoxy)methyl]-N,N-dimethylaniline.
What is the SMILES notation for 3-[[3-(dimethylamino)phenyl]-(4-methoxyphenyl)-(3-phenylpropoxy)methyl]-N,N-dimethylaniline?
The canonical SMILES for 3-[[3-(dimethylamino)phenyl]-(4-methoxyphenyl)-(3-phenylpropoxy)methyl]-N,N-dimethylaniline is COc1ccc(C(OCCCc2ccccc2)(c2cccc(N(C)C)c2)c2cccc(N(C)C)c2)cc1.
What is the InChIKey of 3-[[3-(dimethylamino)phenyl]-(4-methoxyphenyl)-(3-phenylpropoxy)methyl]-N,N-dimethylaniline?
The InChIKey is JKULWNCINOLOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O2/c1-34(2)30-17-9-15-28(24-30)33(27-19-21-32(36-5)22-20-27,29-16-10-18-31(25-29)35(3)4)37-23-11-14-26-12-7-6-8-13-26/h6-10,12-13,15-22,24-25H,11,14,23H2,1-5H3.
What are the key properties of 3-[[3-(dimethylamino)phenyl]-(4-methoxyphenyl)-(3-phenylpropoxy)methyl]-N,N-dimethylaniline?
3-[[3-(dimethylamino)phenyl]-(4-methoxyphenyl)-(3-phenylpropoxy)methyl]-N,N-dimethylaniline has a molecular weight of 494.68 g/mol, XLogP of 6.77, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(dimethylamino)phenyl]-(4-methoxyphenyl)-(3-phenylpropoxy)methyl]-N,N-dimethylaniline is sourced from PubChem (CID 53469286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).