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

C29H38FN3O4 — CID 4054037

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

2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 4054037) has the molecular formula C29H38FN3O4 and a molecular weight of 511.64 g/mol. Its IUPAC name is 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
• PubChem CID: 4054037
• Molecular Formula: C29H38FN3O4
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.28
• IUPAC Name: 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
• SMILES: COCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)o1)C(=O)NC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C29H38FN3O4/c1-20-3-8-26(37-20)18-33(17-21-4-6-25(30)7-5-21)27(34)19-32(9-10-36-2)28(35)31-29-14-22-11-23(15-29)13-24(12-22)16-29/h3-8,22-24H,9-19H2,1-2H3,(H,31,35)
• InChIKey: UMPCVNKIHGNLGL-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 75.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 4054037) is 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide.

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

The canonical SMILES for 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide is COCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccc(C)o1)C(=O)NC12CC3CC(CC(C3)C1)C2.

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

The InChIKey is UMPCVNKIHGNLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN3O4/c1-20-3-8-26(37-20)18-33(17-21-4-6-25(30)7-5-21)27(34)19-32(9-10-36-2)28(35)31-29-14-22-11-23(15-29)13-24(12-22)16-29/h3-8,22-24H,9-19H2,1-2H3,(H,31,35).

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

2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 511.64 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-adamantylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 4054037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).