3-bromo-N-[2-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]cyclohexyl]-4-(oxolan-2-ylmethoxy)benzamide

C30H36Br2N2O6 — CID 17131848

About 3-bromo-N-[2-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]cyclohexyl]-4-(oxolan-2-ylmethoxy)benzamide

3-bromo-N-[2-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]cyclohexyl]-4-(oxolan-2-ylmethoxy)benzamide (PubChem CID 17131848) has the molecular formula C30H36Br2N2O6 and a molecular weight of 680.43 g/mol. Its IUPAC name is 3-bromo-N-[2-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]cyclohexyl]-4-(oxolan-2-ylmethoxy)benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[2-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]cyclohexyl]-4-(oxolan-2-ylmethoxy)benzamide
• PubChem CID: 17131848
• Molecular Formula: C30H36Br2N2O6
• Molecular Weight: 680.43 g/mol
• Exact Mass: 678.09
• IUPAC Name: 3-bromo-N-[2-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]cyclohexyl]-4-(oxolan-2-ylmethoxy)benzamide
• SMILES: O=C(NC1CCCCC1NC(=O)c1ccc(OCC2CCCO2)c(Br)c1)c1ccc(OCC2CCCO2)c(Br)c1
• InChI: InChI=1S/C30H36Br2N2O6/c31-23-15-19(9-11-27(23)39-17-21-5-3-13-37-21)29(35)33-25-7-1-2-8-26(25)34-30(36)20-10-12-28(24(32)16-20)40-18-22-6-4-14-38-22/h9-12,15-16,21-22,25-26H,1-8,13-14,17-18H2,(H,33,35)(H,34,36)
• InChIKey: GMBPBLIFJPUARV-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 95.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.43
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]cyclohexyl]-4-(oxolan-2-ylmethoxy)benzamide?

The IUPAC name of 3-bromo-N-[2-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]cyclohexyl]-4-(oxolan-2-ylmethoxy)benzamide (CID 17131848) is 3-bromo-N-[2-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]cyclohexyl]-4-(oxolan-2-ylmethoxy)benzamide.

What is the SMILES notation for 3-bromo-N-[2-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]cyclohexyl]-4-(oxolan-2-ylmethoxy)benzamide?

The canonical SMILES for 3-bromo-N-[2-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]cyclohexyl]-4-(oxolan-2-ylmethoxy)benzamide is O=C(NC1CCCCC1NC(=O)c1ccc(OCC2CCCO2)c(Br)c1)c1ccc(OCC2CCCO2)c(Br)c1.

What is the InChIKey of 3-bromo-N-[2-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]cyclohexyl]-4-(oxolan-2-ylmethoxy)benzamide?

The InChIKey is GMBPBLIFJPUARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Br2N2O6/c31-23-15-19(9-11-27(23)39-17-21-5-3-13-37-21)29(35)33-25-7-1-2-8-26(25)34-30(36)20-10-12-28(24(32)16-20)40-18-22-6-4-14-38-22/h9-12,15-16,21-22,25-26H,1-8,13-14,17-18H2,(H,33,35)(H,34,36).

What are the key properties of 3-bromo-N-[2-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]cyclohexyl]-4-(oxolan-2-ylmethoxy)benzamide?

3-bromo-N-[2-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]cyclohexyl]-4-(oxolan-2-ylmethoxy)benzamide has a molecular weight of 680.43 g/mol, XLogP of 5.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[2-[[3-bromo-4-(oxolan-2-ylmethoxy)benzoyl]amino]cyclohexyl]-4-(oxolan-2-ylmethoxy)benzamide is sourced from PubChem (CID 17131848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).