1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]urea

C36H49N3O3 — CID 19960449

About 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]urea

1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]urea (PubChem CID 19960449) has the molecular formula C36H49N3O3 and a molecular weight of 571.81 g/mol. Its IUPAC name is 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]urea
• PubChem CID: 19960449
• Molecular Formula: C36H49N3O3
• Molecular Weight: 571.81 g/mol
• Exact Mass: 571.38
• IUPAC Name: 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]urea
• SMILES: COc1ccc(CN2CCC(NC(=O)Nc3ccccc3CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc1
• InChI: InChI=1S/C36H49N3O3/c1-35(2,3)30-22-26(23-31(33(30)40)36(4,5)6)12-15-27-10-8-9-11-32(27)38-34(41)37-28-18-20-39(21-19-28)24-25-13-16-29(42-7)17-14-25/h8-11,13-14,16-17,22-23,28,40H,12,15,18-21,24H2,1-7H3,(H2,37,38,41)
• InChIKey: NJMQYKAJSNXXBN-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 73.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.81
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]urea?

The IUPAC name of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]urea (CID 19960449) is 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]urea.

What is the SMILES notation for 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]urea?

The canonical SMILES for 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]urea is COc1ccc(CN2CCC(NC(=O)Nc3ccccc3CCc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)CC2)cc1.

What is the InChIKey of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]urea?

The InChIKey is NJMQYKAJSNXXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N3O3/c1-35(2,3)30-22-26(23-31(33(30)40)36(4,5)6)12-15-27-10-8-9-11-32(27)38-34(41)37-28-18-20-39(21-19-28)24-25-13-16-29(42-7)17-14-25/h8-11,13-14,16-17,22-23,28,40H,12,15,18-21,24H2,1-7H3,(H2,37,38,41).

What are the key properties of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]urea?

1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]urea has a molecular weight of 571.81 g/mol, XLogP of 7.57, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]urea is sourced from PubChem (CID 19960449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).