2-[1-adamantylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide

C32H43FN4O4 — CID 3612529

About 2-[1-adamantylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide

2-[1-adamantylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 3612529) has the molecular formula C32H43FN4O4 and a molecular weight of 566.72 g/mol. Its IUPAC name is 2-[1-adamantylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[1-adamantylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
• PubChem CID: 3612529
• Molecular Formula: C32H43FN4O4
• Molecular Weight: 566.72 g/mol
• Exact Mass: 566.33
• IUPAC Name: 2-[1-adamantylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
• SMILES: Cc1ccc(CN(Cc2ccc(F)cc2)C(=O)CN(CCN2CCOCC2)C(=O)NC23CC4CC(CC(C4)C2)C3)o1
• InChI: InChI=1S/C32H43FN4O4/c1-23-2-7-29(41-23)21-37(20-24-3-5-28(33)6-4-24)30(38)22-36(9-8-35-10-12-40-13-11-35)31(39)34-32-17-25-14-26(18-32)16-27(15-25)19-32/h2-7,25-27H,8-22H2,1H3,(H,34,39)
• InChIKey: JTBVQHWEXZXUKO-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 78.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.72
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-adamantylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The IUPAC name of 2-[1-adamantylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 3612529) is 2-[1-adamantylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[1-adamantylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The canonical SMILES for 2-[1-adamantylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide is Cc1ccc(CN(Cc2ccc(F)cc2)C(=O)CN(CCN2CCOCC2)C(=O)NC23CC4CC(CC(C4)C2)C3)o1.

What is the InChIKey of 2-[1-adamantylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The InChIKey is JTBVQHWEXZXUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43FN4O4/c1-23-2-7-29(41-23)21-37(20-24-3-5-28(33)6-4-24)30(38)22-36(9-8-35-10-12-40-13-11-35)31(39)34-32-17-25-14-26(18-32)16-27(15-25)19-32/h2-7,25-27H,8-22H2,1H3,(H,34,39).

What are the key properties of 2-[1-adamantylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?

2-[1-adamantylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 566.72 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-adamantylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 3612529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).