2-[3-[[6-(2,3-diaminopropyl)-3-(4-hydroxyphenoxy)-2,4-dimethylphenyl]methyl]-4-(4-hydroxy-3-methylphenoxy)-5-methylphenyl]-1-morpholin-4-ylethanone

C38H45N3O6 — CID 123898355

About 2-[3-[[6-(2,3-diaminopropyl)-3-(4-hydroxyphenoxy)-2,4-dimethylphenyl]methyl]-4-(4-hydroxy-3-methylphenoxy)-5-methylphenyl]-1-morpholin-4-ylethanone

2-[3-[[6-(2,3-diaminopropyl)-3-(4-hydroxyphenoxy)-2,4-dimethylphenyl]methyl]-4-(4-hydroxy-3-methylphenoxy)-5-methylphenyl]-1-morpholin-4-ylethanone (PubChem CID 123898355) has the molecular formula C38H45N3O6 and a molecular weight of 639.79 g/mol. Its IUPAC name is 2-[3-[[6-(2,3-diaminopropyl)-3-(4-hydroxyphenoxy)-2,4-dimethylphenyl]methyl]-4-(4-hydroxy-3-methylphenoxy)-5-methylphenyl]-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[3-[[6-(2,3-diaminopropyl)-3-(4-hydroxyphenoxy)-2,4-dimethylphenyl]methyl]-4-(4-hydroxy-3-methylphenoxy)-5-methylphenyl]-1-morpholin-4-ylethanone
• PubChem CID: 123898355
• Molecular Formula: C38H45N3O6
• Molecular Weight: 639.79 g/mol
• Exact Mass: 639.33
• IUPAC Name: 2-[3-[[6-(2,3-diaminopropyl)-3-(4-hydroxyphenoxy)-2,4-dimethylphenyl]methyl]-4-(4-hydroxy-3-methylphenoxy)-5-methylphenyl]-1-morpholin-4-ylethanone
• SMILES: Cc1cc(Oc2c(C)cc(CC(=O)N3CCOCC3)cc2Cc2c(CC(N)CN)cc(C)c(Oc3ccc(O)cc3)c2C)ccc1O
• InChI: InChI=1S/C38H45N3O6/c1-23-17-33(9-10-35(23)43)47-38-24(2)15-27(19-36(44)41-11-13-45-14-12-41)18-29(38)21-34-26(4)37(46-32-7-5-31(42)6-8-32)25(3)16-28(34)20-30(40)22-39/h5-10,15-18,30,42-43H,11-14,19-22,39-40H2,1-4H3
• InChIKey: CWKKIUUUJSWLQY-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 140.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.79
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[6-(2,3-diaminopropyl)-3-(4-hydroxyphenoxy)-2,4-dimethylphenyl]methyl]-4-(4-hydroxy-3-methylphenoxy)-5-methylphenyl]-1-morpholin-4-ylethanone?

The IUPAC name of 2-[3-[[6-(2,3-diaminopropyl)-3-(4-hydroxyphenoxy)-2,4-dimethylphenyl]methyl]-4-(4-hydroxy-3-methylphenoxy)-5-methylphenyl]-1-morpholin-4-ylethanone (CID 123898355) is 2-[3-[[6-(2,3-diaminopropyl)-3-(4-hydroxyphenoxy)-2,4-dimethylphenyl]methyl]-4-(4-hydroxy-3-methylphenoxy)-5-methylphenyl]-1-morpholin-4-ylethanone.

What is the SMILES notation for 2-[3-[[6-(2,3-diaminopropyl)-3-(4-hydroxyphenoxy)-2,4-dimethylphenyl]methyl]-4-(4-hydroxy-3-methylphenoxy)-5-methylphenyl]-1-morpholin-4-ylethanone?

The canonical SMILES for 2-[3-[[6-(2,3-diaminopropyl)-3-(4-hydroxyphenoxy)-2,4-dimethylphenyl]methyl]-4-(4-hydroxy-3-methylphenoxy)-5-methylphenyl]-1-morpholin-4-ylethanone is Cc1cc(Oc2c(C)cc(CC(=O)N3CCOCC3)cc2Cc2c(CC(N)CN)cc(C)c(Oc3ccc(O)cc3)c2C)ccc1O.

What is the InChIKey of 2-[3-[[6-(2,3-diaminopropyl)-3-(4-hydroxyphenoxy)-2,4-dimethylphenyl]methyl]-4-(4-hydroxy-3-methylphenoxy)-5-methylphenyl]-1-morpholin-4-ylethanone?

The InChIKey is CWKKIUUUJSWLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N3O6/c1-23-17-33(9-10-35(23)43)47-38-24(2)15-27(19-36(44)41-11-13-45-14-12-41)18-29(38)21-34-26(4)37(46-32-7-5-31(42)6-8-32)25(3)16-28(34)20-30(40)22-39/h5-10,15-18,30,42-43H,11-14,19-22,39-40H2,1-4H3.

What are the key properties of 2-[3-[[6-(2,3-diaminopropyl)-3-(4-hydroxyphenoxy)-2,4-dimethylphenyl]methyl]-4-(4-hydroxy-3-methylphenoxy)-5-methylphenyl]-1-morpholin-4-ylethanone?

2-[3-[[6-(2,3-diaminopropyl)-3-(4-hydroxyphenoxy)-2,4-dimethylphenyl]methyl]-4-(4-hydroxy-3-methylphenoxy)-5-methylphenyl]-1-morpholin-4-ylethanone has a molecular weight of 639.79 g/mol, XLogP of 5.74, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[6-(2,3-diaminopropyl)-3-(4-hydroxyphenoxy)-2,4-dimethylphenyl]methyl]-4-(4-hydroxy-3-methylphenoxy)-5-methylphenyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 123898355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).