1-butyl-3-(3,4-dihydroxyphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea

C30H38N4O6S — CID 67038036

About 1-butyl-3-(3,4-dihydroxyphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea

1-butyl-3-(3,4-dihydroxyphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea (PubChem CID 67038036) has the molecular formula C30H38N4O6S and a molecular weight of 582.72 g/mol. Its IUPAC name is 1-butyl-3-(3,4-dihydroxyphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea.

Molecular Properties

• Compound Name: 1-butyl-3-(3,4-dihydroxyphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
• PubChem CID: 67038036
• Molecular Formula: C30H38N4O6S
• Molecular Weight: 582.72 g/mol
• Exact Mass: 582.25
• IUPAC Name: 1-butyl-3-(3,4-dihydroxyphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
• SMILES: CCCCN(C(=O)Nc1ccc(O)c(O)c1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1
• InChI: InChI=1S/C30H38N4O6S/c1-3-4-17-34(30(37)31-24-9-14-28(35)29(36)20-24)25-15-18-33(19-16-25)21-22-5-10-26(11-6-22)40-27-12-7-23(8-13-27)32-41(2,38)39/h5-14,20,25,32,35-36H,3-4,15-19,21H2,1-2H3,(H,31,37)
• InChIKey: TXXMHLFPTYUHQL-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 131.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.72
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3,4-dihydroxyphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?

The IUPAC name of 1-butyl-3-(3,4-dihydroxyphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea (CID 67038036) is 1-butyl-3-(3,4-dihydroxyphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea.

What is the SMILES notation for 1-butyl-3-(3,4-dihydroxyphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?

The canonical SMILES for 1-butyl-3-(3,4-dihydroxyphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea is CCCCN(C(=O)Nc1ccc(O)c(O)c1)C1CCN(Cc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc2)CC1.

What is the InChIKey of 1-butyl-3-(3,4-dihydroxyphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?

The InChIKey is TXXMHLFPTYUHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O6S/c1-3-4-17-34(30(37)31-24-9-14-28(35)29(36)20-24)25-15-18-33(19-16-25)21-22-5-10-26(11-6-22)40-27-12-7-23(8-13-27)32-41(2,38)39/h5-14,20,25,32,35-36H,3-4,15-19,21H2,1-2H3,(H,31,37).

What are the key properties of 1-butyl-3-(3,4-dihydroxyphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea?

1-butyl-3-(3,4-dihydroxyphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea has a molecular weight of 582.72 g/mol, XLogP of 5.56, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-3-(3,4-dihydroxyphenyl)-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 67038036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).