2-[[amino-[[2-(2,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide

C29H34N4O6 — CID 123654506

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

2-[[amino-[[2-(2,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide (PubChem CID 123654506) has the molecular formula C29H34N4O6 and a molecular weight of 534.61 g/mol. Its IUPAC name is 2-[[amino-[[2-(2,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[amino-[[2-(2,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
• PubChem CID: 123654506
• Molecular Formula: C29H34N4O6
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.25
• IUPAC Name: 2-[[amino-[[2-(2,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
• SMILES: COc1ccc(CC(=O)N/C(N)=N/C(Cc2ccccc2)C(=O)NCc2ccc(OC)c(OC)c2)c(OC)c1
• InChI: InChI=1S/C29H34N4O6/c1-36-22-12-11-21(25(17-22)38-3)16-27(34)33-29(30)32-23(14-19-8-6-5-7-9-19)28(35)31-18-20-10-13-24(37-2)26(15-20)39-4/h5-13,15,17,23H,14,16,18H2,1-4H3,(H,31,35)(H3,30,32,33,34)
• InChIKey: LWLWPVZUJKLZEX-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 133.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	2.62
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-(2,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide?

The IUPAC name of 2-[[amino-[[2-(2,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide (CID 123654506) is 2-[[amino-[[2-(2,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide.

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

The canonical SMILES for 2-[[amino-[[2-(2,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide is COc1ccc(CC(=O)N/C(N)=N/C(Cc2ccccc2)C(=O)NCc2ccc(OC)c(OC)c2)c(OC)c1.

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

The InChIKey is LWLWPVZUJKLZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O6/c1-36-22-12-11-21(25(17-22)38-3)16-27(34)33-29(30)32-23(14-19-8-6-5-7-9-19)28(35)31-18-20-10-13-24(37-2)26(15-20)39-4/h5-13,15,17,23H,14,16,18H2,1-4H3,(H,31,35)(H3,30,32,33,34).

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

2-[[amino-[[2-(2,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide has a molecular weight of 534.61 g/mol, XLogP of 2.62, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[amino-[[2-(2,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 123654506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).