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

C29H36ClN3O5 — CID 3275563

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

2-[butan-2-yl-[(3-chlorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide (PubChem CID 3275563) has the molecular formula C29H36ClN3O5 and a molecular weight of 542.08 g/mol. Its IUPAC name is 2-[butan-2-yl-[(3-chlorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[butan-2-yl-[(3-chlorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide
• PubChem CID: 3275563
• Molecular Formula: C29H36ClN3O5
• Molecular Weight: 542.08 g/mol
• Exact Mass: 541.23
• IUPAC Name: 2-[butan-2-yl-[(3-chlorophenyl)carbamoyl]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)Nc1cccc(Cl)c1
• InChI: InChI=1S/C29H36ClN3O5/c1-6-20(2)33(29(35)31-24-9-7-8-23(30)17-24)19-28(34)32(18-25-12-10-21(3)38-25)15-14-22-11-13-26(36-4)27(16-22)37-5/h7-13,16-17,20H,6,14-15,18-19H2,1-5H3,(H,31,35)
• InChIKey: XHCRTGPRLJCJDI-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 84.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.08
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[butan-2-yl-[(3-chlorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide (CID 3275563) is 2-[butan-2-yl-[(3-chlorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide.

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

The canonical SMILES for 2-[butan-2-yl-[(3-chlorophenyl)carbamoyl]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)Nc1cccc(Cl)c1.

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

The InChIKey is XHCRTGPRLJCJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN3O5/c1-6-20(2)33(29(35)31-24-9-7-8-23(30)17-24)19-28(34)32(18-25-12-10-21(3)38-25)15-14-22-11-13-26(36-4)27(16-22)37-5/h7-13,16-17,20H,6,14-15,18-19H2,1-5H3,(H,31,35).

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

2-[butan-2-yl-[(3-chlorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide has a molecular weight of 542.08 g/mol, XLogP of 6.16, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[butan-2-yl-[(3-chlorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]acetamide is sourced from PubChem (CID 3275563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).