2-[(3-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C29H36BrN3O5S — CID 42776586

About 2-[(3-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-[(3-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 42776586) has the molecular formula C29H36BrN3O5S and a molecular weight of 618.59 g/mol. Its IUPAC name is 2-[(3-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 42776586
• Molecular Formula: C29H36BrN3O5S
• Molecular Weight: 618.59 g/mol
• Exact Mass: 617.16
• IUPAC Name: 2-[(3-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
• SMILES: COCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)C(=O)Nc1cccc(Br)c1
• InChI: InChI=1S/C29H36BrN3O5S/c1-21-12-16-39-27(21)19-32(14-11-22-9-10-25(37-3)26(17-22)38-4)28(34)20-33(13-6-15-36-2)29(35)31-24-8-5-7-23(30)18-24/h5,7-10,12,16-18H,6,11,13-15,19-20H2,1-4H3,(H,31,35)
• InChIKey: AYEFNOIBUVATLQ-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.59
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of 2-[(3-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 42776586) is 2-[(3-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for 2-[(3-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for 2-[(3-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is COCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1sccc1C)C(=O)Nc1cccc(Br)c1.

What is the InChIKey of 2-[(3-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is AYEFNOIBUVATLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36BrN3O5S/c1-21-12-16-39-27(21)19-32(14-11-22-9-10-25(37-3)26(17-22)38-4)28(34)20-33(13-6-15-36-2)29(35)31-24-8-5-7-23(30)18-24/h5,7-10,12,16-18H,6,11,13-15,19-20H2,1-4H3,(H,31,35).

What are the key properties of 2-[(3-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide?

2-[(3-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 618.59 g/mol, XLogP of 5.98, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 42776586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).