1-benzyl-3-[[4-[[4-[(5R)-5-cyclohexa-1,3-dien-1-yl-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]phenyl]methyl]urea

C35H45N5O3 — CID 163889276

About 1-benzyl-3-[[4-[[4-[(5R)-5-cyclohexa-1,3-dien-1-yl-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]phenyl]methyl]urea

1-benzyl-3-[[4-[[4-[(5R)-5-cyclohexa-1,3-dien-1-yl-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]phenyl]methyl]urea (PubChem CID 163889276) has the molecular formula C35H45N5O3 and a molecular weight of 583.78 g/mol. Its IUPAC name is 1-benzyl-3-[[4-[[4-[(5R)-5-cyclohexa-1,3-dien-1-yl-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[[4-[[4-[(5R)-5-cyclohexa-1,3-dien-1-yl-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]phenyl]methyl]urea
• PubChem CID: 163889276
• Molecular Formula: C35H45N5O3
• Molecular Weight: 583.78 g/mol
• Exact Mass: 583.35
• IUPAC Name: 1-benzyl-3-[[4-[[4-[(5R)-5-cyclohexa-1,3-dien-1-yl-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]phenyl]methyl]urea
• SMILES: O=C(NCc1ccccc1)NCc1ccc(CN2CCC(N3C(=O)N(C4CCOCC4)C[C@H]3C3=CC=CCC3)CC2)cc1
• InChI: InChI=1S/C35H45N5O3/c41-34(36-23-27-7-3-1-4-8-27)37-24-28-11-13-29(14-12-28)25-38-19-15-32(16-20-38)40-33(30-9-5-2-6-10-30)26-39(35(40)42)31-17-21-43-22-18-31/h1-5,7-9,11-14,31-33H,6,10,15-26H2,(H2,36,37,41)/t33-/m0/s1
• InChIKey: QADVKWFJRCCLLN-XIFFEERXSA-N
• XLogP: 5.21
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.78
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[4-[[4-[(5R)-5-cyclohexa-1,3-dien-1-yl-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]phenyl]methyl]urea?

The IUPAC name of 1-benzyl-3-[[4-[[4-[(5R)-5-cyclohexa-1,3-dien-1-yl-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]phenyl]methyl]urea (CID 163889276) is 1-benzyl-3-[[4-[[4-[(5R)-5-cyclohexa-1,3-dien-1-yl-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]phenyl]methyl]urea.

What is the SMILES notation for 1-benzyl-3-[[4-[[4-[(5R)-5-cyclohexa-1,3-dien-1-yl-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]phenyl]methyl]urea?

The canonical SMILES for 1-benzyl-3-[[4-[[4-[(5R)-5-cyclohexa-1,3-dien-1-yl-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]phenyl]methyl]urea is O=C(NCc1ccccc1)NCc1ccc(CN2CCC(N3C(=O)N(C4CCOCC4)C[C@H]3C3=CC=CCC3)CC2)cc1.

What is the InChIKey of 1-benzyl-3-[[4-[[4-[(5R)-5-cyclohexa-1,3-dien-1-yl-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]phenyl]methyl]urea?

The InChIKey is QADVKWFJRCCLLN-XIFFEERXSA-N. The full InChI is InChI=1S/C35H45N5O3/c41-34(36-23-27-7-3-1-4-8-27)37-24-28-11-13-29(14-12-28)25-38-19-15-32(16-20-38)40-33(30-9-5-2-6-10-30)26-39(35(40)42)31-17-21-43-22-18-31/h1-5,7-9,11-14,31-33H,6,10,15-26H2,(H2,36,37,41)/t33-/m0/s1.

What are the key properties of 1-benzyl-3-[[4-[[4-[(5R)-5-cyclohexa-1,3-dien-1-yl-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]phenyl]methyl]urea?

1-benzyl-3-[[4-[[4-[(5R)-5-cyclohexa-1,3-dien-1-yl-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]phenyl]methyl]urea has a molecular weight of 583.78 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[[4-[[4-[(5R)-5-cyclohexa-1,3-dien-1-yl-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]phenyl]methyl]urea is sourced from PubChem (CID 163889276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).