5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride

C31H34ClN3O5 — CID 135823107

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

5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride (PubChem CID 135823107) has the molecular formula C31H34ClN3O5 and a molecular weight of 564.08 g/mol. Its IUPAC name is 5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride
• PubChem CID: 135823107
• Molecular Formula: C31H34ClN3O5
• Molecular Weight: 564.08 g/mol
• Exact Mass: 563.22
• IUPAC Name: 5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride
• SMILES: CCNC(=O)c1noc(-c2cc(CCc3ccccc3)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1.Cl
• InChI: InChI=1S/C31H33N3O5.ClH/c1-2-32-31(37)29-28(23-11-9-22(10-12-23)20-34-14-16-38-17-15-34)30(39-33-29)25-18-24(26(35)19-27(25)36)13-8-21-6-4-3-5-7-21;/h3-7,9-12,18-19,35-36H,2,8,13-17,20H2,1H3,(H,32,37);1H
• InChIKey: IAIFNNSAOSERAK-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 108.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.08
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride?

The IUPAC name of 5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride (CID 135823107) is 5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride.

What is the SMILES notation for 5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride?

The canonical SMILES for 5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride is CCNC(=O)c1noc(-c2cc(CCc3ccccc3)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1.Cl.

What is the InChIKey of 5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride?

The InChIKey is IAIFNNSAOSERAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5.ClH/c1-2-32-31(37)29-28(23-11-9-22(10-12-23)20-34-14-16-38-17-15-34)30(39-33-29)25-18-24(26(35)19-27(25)36)13-8-21-6-4-3-5-7-21;/h3-7,9-12,18-19,35-36H,2,8,13-17,20H2,1H3,(H,32,37);1H.

What are the key properties of 5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride?

5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride has a molecular weight of 564.08 g/mol, XLogP of 5.21, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,4-dihydroxy-5-(2-phenylethyl)phenyl]-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 135823107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).