4-[4-(diethylaminomethyl)phenyl]-N-ethyl-5-[5-phenyl-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide

C43H43N3O4 — CID 24773881

IUPAC4-[4-(diethylaminomethyl)phenyl]-N-ethyl-5-[5-phenyl-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(-c3ccccc3)c(OCc3ccccc3)cc2OCc2ccccc2)c1-c1ccc(CN(CC)CC)cc1
InChIInChI=1S/C43H43N3O4/c1-4-44-43(47)41-40(35-24-22-31(23-25-35)28-46(5-2)6-3)42(50-45-41)37-26-36(34-20-14-9-15-21-34)38(48-29-32-16-10-7-11-17-32)27-39(37)49-30-33-18-12-8-13-19-33/h7-27H,4-6,28-30H2,1-3H3,(H,44,47)
InChIKeyZJHNWLXEHVSQIH-UHFFFAOYSA-N
MW665.83 g/mol
LogP9.43
Rot. Bonds15

About 4-[4-(diethylaminomethyl)phenyl]-N-ethyl-5-[5-phenyl-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide

4-[4-(diethylaminomethyl)phenyl]-N-ethyl-5-[5-phenyl-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 24773881) has the molecular formula C43H43N3O4 and a molecular weight of 665.83 g/mol. Its IUPAC name is 4-[4-(diethylaminomethyl)phenyl]-N-ethyl-5-[5-phenyl-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name4-[4-(diethylaminomethyl)phenyl]-N-ethyl-5-[5-phenyl-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID24773881
Molecular FormulaC43H43N3O4
Molecular Weight665.83 g/mol
Exact Mass665.33
IUPAC Name4-[4-(diethylaminomethyl)phenyl]-N-ethyl-5-[5-phenyl-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2cc(-c3ccccc3)c(OCc3ccccc3)cc2OCc2ccccc2)c1-c1ccc(CN(CC)CC)cc1
InChIInChI=1S/C43H43N3O4/c1-4-44-43(47)41-40(35-24-22-31(23-25-35)28-46(5-2)6-3)42(50-45-41)37-26-36(34-20-14-9-15-21-34)38(48-29-32-16-10-7-11-17-32)27-39(37)49-30-33-18-12-8-13-19-33/h7-27H,4-6,28-30H2,1-3H3,(H,44,47)
InChIKeyZJHNWLXEHVSQIH-UHFFFAOYSA-N
XLogP9.43
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.83
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(diethylaminomethyl)phenyl]-5-(2,4-dihydroxy-5-phenylphenyl)-N-ethyl-1,2-oxazole-3-carboxamide
CID 135539099
N-ethyl-4-(4-formylphenyl)-5-[5-(2-phenylethyl)-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide
CID 24773534
5-[5-chloro-2,4-bis(phenylmethoxy)phenyl]-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 24774440
N-ethyl-5-[5-ethyl-2,4-bis(phenylmethoxy)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 24773624
5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,2-oxazole-3-carboxamide
CID 135265032
5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(2-ethyltetrazol-5-yl)-1,2-oxazole-3-carboxamide
CID 67374989
4-bromo-N-ethyl-5-[5-(2-fluorophenyl)-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide
CID 24774044
5-[5-tert-butyl-2,4-bis(phenylmethoxy)phenyl]-N-ethyl-4-(4-formylphenyl)-1,2-oxazole-3-carboxamide;5-[5-tert-butyl-2,4-bis(phenylmethoxy)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;5-(5-tert-butyl-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 157463878
5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(3-thiophen-3-yl-1,2-oxazol-5-yl)-1,2-oxazole-3-carboxamide
CID 67375076
5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[5-(oxiran-2-yl)-1,2,4-oxadiazol-3-yl]-1,2-oxazole-3-carboxamide
CID 87376641
5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-4-[2-[2-(dimethylamino)acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-ethyl-1,2-oxazole-3-carboxamide
CID 135265013
5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-[2-(2-ethylsulfonylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-1,2-oxazole-3-carboxamide
CID 135265010

Frequently Asked Questions

What is the IUPAC name of 4-[4-(diethylaminomethyl)phenyl]-N-ethyl-5-[5-phenyl-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 4-[4-(diethylaminomethyl)phenyl]-N-ethyl-5-[5-phenyl-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide (CID 24773881) is 4-[4-(diethylaminomethyl)phenyl]-N-ethyl-5-[5-phenyl-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 4-[4-(diethylaminomethyl)phenyl]-N-ethyl-5-[5-phenyl-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 4-[4-(diethylaminomethyl)phenyl]-N-ethyl-5-[5-phenyl-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide is CCNC(=O)c1noc(-c2cc(-c3ccccc3)c(OCc3ccccc3)cc2OCc2ccccc2)c1-c1ccc(CN(CC)CC)cc1.
What is the InChIKey of 4-[4-(diethylaminomethyl)phenyl]-N-ethyl-5-[5-phenyl-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is ZJHNWLXEHVSQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43N3O4/c1-4-44-43(47)41-40(35-24-22-31(23-25-35)28-46(5-2)6-3)42(50-45-41)37-26-36(34-20-14-9-15-21-34)38(48-29-32-16-10-7-11-17-32)27-39(37)49-30-33-18-12-8-13-19-33/h7-27H,4-6,28-30H2,1-3H3,(H,44,47).
What are the key properties of 4-[4-(diethylaminomethyl)phenyl]-N-ethyl-5-[5-phenyl-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide?
4-[4-(diethylaminomethyl)phenyl]-N-ethyl-5-[5-phenyl-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 665.83 g/mol, XLogP of 9.43, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(diethylaminomethyl)phenyl]-N-ethyl-5-[5-phenyl-2,4-bis(phenylmethoxy)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 24773881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).