N-ethyl-5-(2-ethyl-4,6-dihydroxy-3-phenylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide

C31H33N3O5 — CID 175314254

IUPACN-ethyl-5-(2-ethyl-4,6-dihydroxy-3-phenylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2c(O)cc(O)c(-c3ccccc3)c2CC)c1-c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C31H33N3O5/c1-3-23-26(21-8-6-5-7-9-21)24(35)18-25(36)28(23)30-27(29(33-39-30)31(37)32-4-2)22-12-10-20(11-13-22)19-34-14-16-38-17-15-34/h5-13,18,35-36H,3-4,14-17,19H2,1-2H3,(H,32,37)
InChIKeyKKZVCWUZWNLURV-UHFFFAOYSA-N
MW527.62 g/mol
LogP5.23
Rot. Bonds8

About N-ethyl-5-(2-ethyl-4,6-dihydroxy-3-phenylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide

N-ethyl-5-(2-ethyl-4,6-dihydroxy-3-phenylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 175314254) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is N-ethyl-5-(2-ethyl-4,6-dihydroxy-3-phenylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-5-(2-ethyl-4,6-dihydroxy-3-phenylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID175314254
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC NameN-ethyl-5-(2-ethyl-4,6-dihydroxy-3-phenylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCCNC(=O)c1noc(-c2c(O)cc(O)c(-c3ccccc3)c2CC)c1-c1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C31H33N3O5/c1-3-23-26(21-8-6-5-7-9-21)24(35)18-25(36)28(23)30-27(29(33-39-30)31(37)32-4-2)22-12-10-20(11-13-22)19-34-14-16-38-17-15-34/h5-13,18,35-36H,3-4,14-17,19H2,1-2H3,(H,32,37)
InChIKeyKKZVCWUZWNLURV-UHFFFAOYSA-N
XLogP5.23
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride
CID 135823107
N-ethyl-5-[5-(2-fluorophenyl)-2,4-dihydroxyphenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135749946
N-ethyl-5-(5-ethyl-2-hydroxy-4-methoxyphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135749950
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;molecular hydrogen
CID 167677624
2,3-dihydroxybutanedioic acid;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135910288
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135749939
N-ethyl-5-[5-ethyl-2,4-bis(phenylmethoxy)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 24773624
N-ethyl-5-[5-(2-fluorophenyl)-2,4-dihydroxyphenyl]-4-[4-(pyrrolidin-1-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 135469123
5-[2-butoxy-4-hydroxy-5-(2-methylpropyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 136624722
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-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1-methyl-4-[4-(morpholin-4-ylmethyl)phenyl]pyrazole-3-carboxamide
CID 178145982
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(7-formamidoheptyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 143777979

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-(2-ethyl-4,6-dihydroxy-3-phenylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-ethyl-5-(2-ethyl-4,6-dihydroxy-3-phenylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 175314254) is N-ethyl-5-(2-ethyl-4,6-dihydroxy-3-phenylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-ethyl-5-(2-ethyl-4,6-dihydroxy-3-phenylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-ethyl-5-(2-ethyl-4,6-dihydroxy-3-phenylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide is CCNC(=O)c1noc(-c2c(O)cc(O)c(-c3ccccc3)c2CC)c1-c1ccc(CN2CCOCC2)cc1.
What is the InChIKey of N-ethyl-5-(2-ethyl-4,6-dihydroxy-3-phenylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is KKZVCWUZWNLURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-3-23-26(21-8-6-5-7-9-21)24(35)18-25(36)28(23)30-27(29(33-39-30)31(37)32-4-2)22-12-10-20(11-13-22)19-34-14-16-38-17-15-34/h5-13,18,35-36H,3-4,14-17,19H2,1-2H3,(H,32,37).
What are the key properties of N-ethyl-5-(2-ethyl-4,6-dihydroxy-3-phenylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide?
N-ethyl-5-(2-ethyl-4,6-dihydroxy-3-phenylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 527.62 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-(2-ethyl-4,6-dihydroxy-3-phenylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 175314254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).