N-[[4-[2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-N-methylethanamine

C30H34N2O5 — CID 54398589

IUPACN-[[4-[2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-N-methylethanamine
SMILESCCN(C)Cc1ccc(OCCc2coc(-c3cc(OC)c(OCc4ccccc4)c(OC)c3)n2)cc1
InChIInChI=1S/C30H34N2O5/c1-5-32(2)19-22-11-13-26(14-12-22)35-16-15-25-21-37-30(31-25)24-17-27(33-3)29(28(18-24)34-4)36-20-23-9-7-6-8-10-23/h6-14,17-18,21H,5,15-16,19-20H2,1-4H3
InChIKeyVLTVVGDTGXOXDG-UHFFFAOYSA-N
MW502.61 g/mol
LogP6.01
Rot. Bonds13

About N-[[4-[2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-N-methylethanamine

N-[[4-[2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-N-methylethanamine (PubChem CID 54398589) has the molecular formula C30H34N2O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is N-[[4-[2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-N-methylethanamine.

Molecular Properties

Compound NameN-[[4-[2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-N-methylethanamine
PubChem CID54398589
Molecular FormulaC30H34N2O5
Molecular Weight502.61 g/mol
Exact Mass502.25
IUPAC NameN-[[4-[2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-N-methylethanamine
SMILESCCN(C)Cc1ccc(OCCc2coc(-c3cc(OC)c(OCc4ccccc4)c(OC)c3)n2)cc1
InChIInChI=1S/C30H34N2O5/c1-5-32(2)19-22-11-13-26(14-12-22)35-16-15-25-21-37-30(31-25)24-17-27(33-3)29(28(18-24)34-4)36-20-23-9-7-6-8-10-23/h6-14,17-18,21H,5,15-16,19-20H2,1-4H3
InChIKeyVLTVVGDTGXOXDG-UHFFFAOYSA-N
XLogP6.01
TPSA66.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.61
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-N-methylethanamine?
The IUPAC name of N-[[4-[2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-N-methylethanamine (CID 54398589) is N-[[4-[2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-N-methylethanamine.
What is the SMILES notation for N-[[4-[2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-N-methylethanamine?
The canonical SMILES for N-[[4-[2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-N-methylethanamine is CCN(C)Cc1ccc(OCCc2coc(-c3cc(OC)c(OCc4ccccc4)c(OC)c3)n2)cc1.
What is the InChIKey of N-[[4-[2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-N-methylethanamine?
The InChIKey is VLTVVGDTGXOXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O5/c1-5-32(2)19-22-11-13-26(14-12-22)35-16-15-25-21-37-30(31-25)24-17-27(33-3)29(28(18-24)34-4)36-20-23-9-7-6-8-10-23/h6-14,17-18,21H,5,15-16,19-20H2,1-4H3.
What are the key properties of N-[[4-[2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-N-methylethanamine?
N-[[4-[2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-N-methylethanamine has a molecular weight of 502.61 g/mol, XLogP of 6.01, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-N-methylethanamine is sourced from PubChem (CID 54398589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).