N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide

C30H30BrN3O5 — CID 4085635

About N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide

N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide (PubChem CID 4085635) has the molecular formula C30H30BrN3O5 and a molecular weight of 592.49 g/mol. Its IUPAC name is N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
• PubChem CID: 4085635
• Molecular Formula: C30H30BrN3O5
• Molecular Weight: 592.49 g/mol
• Exact Mass: 591.14
• IUPAC Name: N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
• SMILES: COCCN(CC(=O)N(Cc1ccccc1)Cc1coc2ccc(C)cc2c1=O)C(=O)Nc1ccccc1Br
• InChI: InChI=1S/C30H30BrN3O5/c1-21-12-13-27-24(16-21)29(36)23(20-39-27)18-34(17-22-8-4-3-5-9-22)28(35)19-33(14-15-38-2)30(37)32-26-11-7-6-10-25(26)31/h3-13,16,20H,14-15,17-19H2,1-2H3,(H,32,37)
• InChIKey: NUGDYTVFIJHBMY-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 92.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.49
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide?

The IUPAC name of N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide (CID 4085635) is N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide.

What is the SMILES notation for N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide?

The canonical SMILES for N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide is COCCN(CC(=O)N(Cc1ccccc1)Cc1coc2ccc(C)cc2c1=O)C(=O)Nc1ccccc1Br.

What is the InChIKey of N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide?

The InChIKey is NUGDYTVFIJHBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrN3O5/c1-21-12-13-27-24(16-21)29(36)23(20-39-27)18-34(17-22-8-4-3-5-9-22)28(35)19-33(14-15-38-2)30(37)32-26-11-7-6-10-25(26)31/h3-13,16,20H,14-15,17-19H2,1-2H3,(H,32,37).

What are the key properties of N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide?

N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide has a molecular weight of 592.49 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[(2-bromophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide is sourced from PubChem (CID 4085635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).