2-methoxy-5-[3-[4-methoxy-3-(propan-2-ylcarbamoyl)phenyl]-1-adamantyl]-N-propan-2-ylbenzamide

C32H42N2O4 — CID 4918941

About 2-methoxy-5-[3-[4-methoxy-3-(propan-2-ylcarbamoyl)phenyl]-1-adamantyl]-N-propan-2-ylbenzamide

2-methoxy-5-[3-[4-methoxy-3-(propan-2-ylcarbamoyl)phenyl]-1-adamantyl]-N-propan-2-ylbenzamide (PubChem CID 4918941) has the molecular formula C32H42N2O4 and a molecular weight of 518.70 g/mol. Its IUPAC name is 2-methoxy-5-[3-[4-methoxy-3-(propan-2-ylcarbamoyl)phenyl]-1-adamantyl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 2-methoxy-5-[3-[4-methoxy-3-(propan-2-ylcarbamoyl)phenyl]-1-adamantyl]-N-propan-2-ylbenzamide
• PubChem CID: 4918941
• Molecular Formula: C32H42N2O4
• Molecular Weight: 518.70 g/mol
• Exact Mass: 518.31
• IUPAC Name: 2-methoxy-5-[3-[4-methoxy-3-(propan-2-ylcarbamoyl)phenyl]-1-adamantyl]-N-propan-2-ylbenzamide
• SMILES: COc1ccc(C23CC4CC(C2)CC(c2ccc(OC)c(C(=O)NC(C)C)c2)(C4)C3)cc1C(=O)NC(C)C
• InChI: InChI=1S/C32H42N2O4/c1-19(2)33-29(35)25-12-23(7-9-27(25)37-5)31-14-21-11-22(15-31)17-32(16-21,18-31)24-8-10-28(38-6)26(13-24)30(36)34-20(3)4/h7-10,12-13,19-22H,11,14-18H2,1-6H3,(H,33,35)(H,34,36)
• InChIKey: JUWSMYVFWVMLSC-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[3-[4-methoxy-3-(propan-2-ylcarbamoyl)phenyl]-1-adamantyl]-N-propan-2-ylbenzamide?

The IUPAC name of 2-methoxy-5-[3-[4-methoxy-3-(propan-2-ylcarbamoyl)phenyl]-1-adamantyl]-N-propan-2-ylbenzamide (CID 4918941) is 2-methoxy-5-[3-[4-methoxy-3-(propan-2-ylcarbamoyl)phenyl]-1-adamantyl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 2-methoxy-5-[3-[4-methoxy-3-(propan-2-ylcarbamoyl)phenyl]-1-adamantyl]-N-propan-2-ylbenzamide?

The canonical SMILES for 2-methoxy-5-[3-[4-methoxy-3-(propan-2-ylcarbamoyl)phenyl]-1-adamantyl]-N-propan-2-ylbenzamide is COc1ccc(C23CC4CC(C2)CC(c2ccc(OC)c(C(=O)NC(C)C)c2)(C4)C3)cc1C(=O)NC(C)C.

What is the InChIKey of 2-methoxy-5-[3-[4-methoxy-3-(propan-2-ylcarbamoyl)phenyl]-1-adamantyl]-N-propan-2-ylbenzamide?

The InChIKey is JUWSMYVFWVMLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O4/c1-19(2)33-29(35)25-12-23(7-9-27(25)37-5)31-14-21-11-22(15-31)17-32(16-21,18-31)24-8-10-28(38-6)26(13-24)30(36)34-20(3)4/h7-10,12-13,19-22H,11,14-18H2,1-6H3,(H,33,35)(H,34,36).

What are the key properties of 2-methoxy-5-[3-[4-methoxy-3-(propan-2-ylcarbamoyl)phenyl]-1-adamantyl]-N-propan-2-ylbenzamide?

2-methoxy-5-[3-[4-methoxy-3-(propan-2-ylcarbamoyl)phenyl]-1-adamantyl]-N-propan-2-ylbenzamide has a molecular weight of 518.70 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-5-[3-[4-methoxy-3-(propan-2-ylcarbamoyl)phenyl]-1-adamantyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 4918941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).