2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-phenylpropanamide

C30H35BrN4O6 — CID 175066565

About 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-phenylpropanamide

2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-phenylpropanamide (PubChem CID 175066565) has the molecular formula C30H35BrN4O6 and a molecular weight of 627.54 g/mol. Its IUPAC name is 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-phenylpropanamide
• PubChem CID: 175066565
• Molecular Formula: C30H35BrN4O6
• Molecular Weight: 627.54 g/mol
• Exact Mass: 626.17
• IUPAC Name: 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-phenylpropanamide
• SMILES: COc1ccc(CC(=O)N/C(N)=N/C(Cc2ccccc2)C(=O)NCCc2cc(OC)c(OC)cc2Br)cc1OC
• InChI: InChI=1S/C30H35BrN4O6/c1-38-24-11-10-20(15-25(24)39-2)16-28(36)35-30(32)34-23(14-19-8-6-5-7-9-19)29(37)33-13-12-21-17-26(40-3)27(41-4)18-22(21)31/h5-11,15,17-18,23H,12-14,16H2,1-4H3,(H,33,37)(H3,32,34,35,36)
• InChIKey: QNGNHBGLBVCKQT-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 133.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.54
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-phenylpropanamide?

The IUPAC name of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-phenylpropanamide (CID 175066565) is 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-phenylpropanamide.

What is the SMILES notation for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-phenylpropanamide?

The canonical SMILES for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-phenylpropanamide is COc1ccc(CC(=O)N/C(N)=N/C(Cc2ccccc2)C(=O)NCCc2cc(OC)c(OC)cc2Br)cc1OC.

What is the InChIKey of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-phenylpropanamide?

The InChIKey is QNGNHBGLBVCKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrN4O6/c1-38-24-11-10-20(15-25(24)39-2)16-28(36)35-30(32)34-23(14-19-8-6-5-7-9-19)29(37)33-13-12-21-17-26(40-3)27(41-4)18-22(21)31/h5-11,15,17-18,23H,12-14,16H2,1-4H3,(H,33,37)(H3,32,34,35,36).

What are the key properties of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-phenylpropanamide?

2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-phenylpropanamide has a molecular weight of 627.54 g/mol, XLogP of 3.43, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-phenylpropanamide is sourced from PubChem (CID 175066565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).