N-[2-[2-[2-[2-[[3,4-bis(phenylmethoxy)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-phenylbutanamide;2,2,2-trifluoroacetic acid

C41H49F3N2O8 — CID 172676794

IUPACN-[2-[2-[2-[2-[[3,4-bis(phenylmethoxy)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-phenylbutanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCCc1ccccc1)NCCOCCOCCOCCNCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C39H48N2O6.C2HF3O2/c42-39(18-10-17-33-11-4-1-5-12-33)41-22-24-44-26-28-45-27-25-43-23-21-40-30-36-19-20-37(46-31-34-13-6-2-7-14-34)38(29-36)47-32-35-15-8-3-9-16-35;3-2(4,5)1(6)7/h1-9,11-16,19-20,29,40H,10,17-18,21-28,30-32H2,(H,41,42);(H,6,7)
InChIKeyDIYNJLIGTNFVOW-UHFFFAOYSA-N
MW754.84 g/mol
LogP6.76
Rot. Bonds24

About N-[2-[2-[2-[2-[[3,4-bis(phenylmethoxy)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-phenylbutanamide;2,2,2-trifluoroacetic acid

N-[2-[2-[2-[2-[[3,4-bis(phenylmethoxy)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-phenylbutanamide;2,2,2-trifluoroacetic acid (PubChem CID 172676794) has the molecular formula C41H49F3N2O8 and a molecular weight of 754.84 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[[3,4-bis(phenylmethoxy)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-phenylbutanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[[3,4-bis(phenylmethoxy)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-phenylbutanamide;2,2,2-trifluoroacetic acid
PubChem CID172676794
Molecular FormulaC41H49F3N2O8
Molecular Weight754.84 g/mol
Exact Mass754.34
IUPAC NameN-[2-[2-[2-[2-[[3,4-bis(phenylmethoxy)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-phenylbutanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCCc1ccccc1)NCCOCCOCCOCCNCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C39H48N2O6.C2HF3O2/c42-39(18-10-17-33-11-4-1-5-12-33)41-22-24-44-26-28-45-27-25-43-23-21-40-30-36-19-20-37(46-31-34-13-6-2-7-14-34)38(29-36)47-32-35-15-8-3-9-16-35;3-2(4,5)1(6)7/h1-9,11-16,19-20,29,40H,10,17-18,21-28,30-32H2,(H,41,42);(H,6,7)
InChIKeyDIYNJLIGTNFVOW-UHFFFAOYSA-N
XLogP6.76
TPSA124.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.84
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[[3,4-bis(phenylmethoxy)phenyl]methylamino]ethoxy]ethoxy]ethanamine
CID 146309284
N-[2-(2-chloroethoxy)ethyl]-4-phenylbutanamide
CID 113271747
4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoic acid;methanol
CID 164862986
4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126712
N-[2-(2-methylphenoxy)ethyl]-4-phenylbutanamide
CID 60538344
3-[[3-(9-phenylnonoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121175
3-[[3-(8-phenyloctoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121710
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]butanamide
CID 27865842
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine
CID 57403137
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine
CID 4715731
4-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-oxobutanoate
CID 9151302
3,4-dimethoxy-N-[2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]ethyl]benzamide
CID 4309421

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[[3,4-bis(phenylmethoxy)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-phenylbutanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[2-[2-[2-[[3,4-bis(phenylmethoxy)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-phenylbutanamide;2,2,2-trifluoroacetic acid (CID 172676794) is N-[2-[2-[2-[2-[[3,4-bis(phenylmethoxy)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-phenylbutanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[2-[2-[2-[[3,4-bis(phenylmethoxy)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-phenylbutanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[2-[2-[2-[[3,4-bis(phenylmethoxy)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-phenylbutanamide;2,2,2-trifluoroacetic acid is O=C(CCCc1ccccc1)NCCOCCOCCOCCNCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[2-[2-[2-[[3,4-bis(phenylmethoxy)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-phenylbutanamide;2,2,2-trifluoroacetic acid?
The InChIKey is DIYNJLIGTNFVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N2O6.C2HF3O2/c42-39(18-10-17-33-11-4-1-5-12-33)41-22-24-44-26-28-45-27-25-43-23-21-40-30-36-19-20-37(46-31-34-13-6-2-7-14-34)38(29-36)47-32-35-15-8-3-9-16-35;3-2(4,5)1(6)7/h1-9,11-16,19-20,29,40H,10,17-18,21-28,30-32H2,(H,41,42);(H,6,7).
What are the key properties of N-[2-[2-[2-[2-[[3,4-bis(phenylmethoxy)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-phenylbutanamide;2,2,2-trifluoroacetic acid?
N-[2-[2-[2-[2-[[3,4-bis(phenylmethoxy)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-phenylbutanamide;2,2,2-trifluoroacetic acid has a molecular weight of 754.84 g/mol, XLogP of 6.76, 24 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[[3,4-bis(phenylmethoxy)phenyl]methylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-phenylbutanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172676794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).