2-[butan-2-yl(tert-butylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide

C27H41N3O5 — CID 4273304

About 2-[butan-2-yl(tert-butylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide

2-[butan-2-yl(tert-butylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 4273304) has the molecular formula C27H41N3O5 and a molecular weight of 487.64 g/mol. Its IUPAC name is 2-[butan-2-yl(tert-butylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[butan-2-yl(tert-butylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
• PubChem CID: 4273304
• Molecular Formula: C27H41N3O5
• Molecular Weight: 487.64 g/mol
• Exact Mass: 487.30
• IUPAC Name: 2-[butan-2-yl(tert-butylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
• SMILES: CCC(C)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)o1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C27H41N3O5/c1-9-19(2)30(26(32)28-27(4,5)6)18-25(31)29(17-22-12-10-20(3)35-22)15-14-21-11-13-23(33-7)24(16-21)34-8/h10-13,16,19H,9,14-15,17-18H2,1-8H3,(H,28,32)
• InChIKey: IJQSOUJXODXYCD-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 84.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.64
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl(tert-butylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The IUPAC name of 2-[butan-2-yl(tert-butylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 4273304) is 2-[butan-2-yl(tert-butylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[butan-2-yl(tert-butylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The canonical SMILES for 2-[butan-2-yl(tert-butylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide is CCC(C)N(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)o1)C(=O)NC(C)(C)C.

What is the InChIKey of 2-[butan-2-yl(tert-butylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?

The InChIKey is IJQSOUJXODXYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O5/c1-9-19(2)30(26(32)28-27(4,5)6)18-25(31)29(17-22-12-10-20(3)35-22)15-14-21-11-13-23(33-7)24(16-21)34-8/h10-13,16,19H,9,14-15,17-18H2,1-8H3,(H,28,32).

What are the key properties of 2-[butan-2-yl(tert-butylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide?

2-[butan-2-yl(tert-butylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 487.64 g/mol, XLogP of 4.79, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butan-2-yl(tert-butylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 4273304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).