3-[[4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]anilino]methyl]-N,N-dimethylaniline

C34H41N3O3 — CID 167466319

IUPAC3-[[4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]anilino]methyl]-N,N-dimethylaniline
SMILESCOc1cccc(CN(Cc2cccc(N(C)C)c2)c2ccc(COCCOc3cccc(N(C)C)c3)cc2)c1
InChIInChI=1S/C34H41N3O3/c1-35(2)31-11-6-9-28(21-31)24-37(25-29-10-7-13-33(22-29)38-5)30-17-15-27(16-18-30)26-39-19-20-40-34-14-8-12-32(23-34)36(3)4/h6-18,21-23H,19-20,24-26H2,1-5H3
InChIKeyPGFRGFBPNWFSDX-UHFFFAOYSA-N
MW539.72 g/mol
LogP6.63
Rot. Bonds14

About 3-[[4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]anilino]methyl]-N,N-dimethylaniline

3-[[4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]anilino]methyl]-N,N-dimethylaniline (PubChem CID 167466319) has the molecular formula C34H41N3O3 and a molecular weight of 539.72 g/mol. Its IUPAC name is 3-[[4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]anilino]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name3-[[4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]anilino]methyl]-N,N-dimethylaniline
PubChem CID167466319
Molecular FormulaC34H41N3O3
Molecular Weight539.72 g/mol
Exact Mass539.31
IUPAC Name3-[[4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]anilino]methyl]-N,N-dimethylaniline
SMILESCOc1cccc(CN(Cc2cccc(N(C)C)c2)c2ccc(COCCOc3cccc(N(C)C)c3)cc2)c1
InChIInChI=1S/C34H41N3O3/c1-35(2)31-11-6-9-28(21-31)24-37(25-29-10-7-13-33(22-29)38-5)30-17-15-27(16-18-30)26-39-19-20-40-34-14-8-12-32(23-34)36(3)4/h6-18,21-23H,19-20,24-26H2,1-5H3
InChIKeyPGFRGFBPNWFSDX-UHFFFAOYSA-N
XLogP6.63
TPSA37.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[[4-[(3-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methoxy]ethoxy]-N,N-dimethylaniline
CID 167465647
N,N-bis[(3-methoxyphenyl)methyl]-4-[2-(2-phenylmethoxyethoxy)ethoxy]aniline
CID 167466346
3-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]-N-[(3-morpholin-4-ylphenyl)methyl]aniline
CID 167465905
3-[2-[4-[(3-methoxyphenyl)methyl-[(4-morpholin-4-ylphenyl)methyl]amino]phenoxy]ethoxy]-N,N-dimethylaniline
CID 167465570
N-[(3-methoxyphenyl)methyl]-3-[2-(2-phenylmethoxyethoxy)ethoxy]-N-[(4-pyrazol-1-ylphenyl)methyl]aniline
CID 167465674
4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[[3-(2-methoxyethoxy)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-amine
CID 167465863
2-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxymethyl]-N,N-bis[(3-methoxyphenyl)methyl]pyridin-4-amine
CID 167466330
N,N-bis[(3-methoxyphenyl)methyl]-2-[2-(2-phenylmethoxyethoxy)ethoxy]pyridin-4-amine
CID 171483692
N-(3H-benzimidazol-5-ylmethyl)-3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]aniline
CID 167465588
N,N-bis[(3-methoxyphenyl)methyl]-2-[2-(2-phenylmethoxyethoxy)ethoxymethyl]pyridin-4-amine
CID 167465242
3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]aniline
CID 167465198
[3-[2-[(4-methoxyphenyl)methoxy]ethoxy]phenyl]methanamine
CID 43254310

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]anilino]methyl]-N,N-dimethylaniline?
The IUPAC name of 3-[[4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]anilino]methyl]-N,N-dimethylaniline (CID 167466319) is 3-[[4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]anilino]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 3-[[4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]anilino]methyl]-N,N-dimethylaniline?
The canonical SMILES for 3-[[4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]anilino]methyl]-N,N-dimethylaniline is COc1cccc(CN(Cc2cccc(N(C)C)c2)c2ccc(COCCOc3cccc(N(C)C)c3)cc2)c1.
What is the InChIKey of 3-[[4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]anilino]methyl]-N,N-dimethylaniline?
The InChIKey is PGFRGFBPNWFSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O3/c1-35(2)31-11-6-9-28(21-31)24-37(25-29-10-7-13-33(22-29)38-5)30-17-15-27(16-18-30)26-39-19-20-40-34-14-8-12-32(23-34)36(3)4/h6-18,21-23H,19-20,24-26H2,1-5H3.
What are the key properties of 3-[[4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]anilino]methyl]-N,N-dimethylaniline?
3-[[4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]anilino]methyl]-N,N-dimethylaniline has a molecular weight of 539.72 g/mol, XLogP of 6.63, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]anilino]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 167466319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).