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

C30H36N4O6 — CID 118586509

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

2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide (PubChem CID 118586509) has the molecular formula C30H36N4O6 and a molecular weight of 548.64 g/mol. Its IUPAC name is 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
• PubChem CID: 118586509
• Molecular Formula: C30H36N4O6
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.26
• IUPAC Name: 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
• SMILES: COc1ccc(CCNC(=O)C(Cc2ccccc2)/N=C(\N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1OC
• InChI: InChI=1S/C30H36N4O6/c1-37-24-12-10-21(17-26(24)39-3)14-15-32-29(36)23(16-20-8-6-5-7-9-20)33-30(31)34-28(35)19-22-11-13-25(38-2)27(18-22)40-4/h5-13,17-18,23H,14-16,19H2,1-4H3,(H,32,36)(H3,31,33,34,35)
• InChIKey: YKEZBLANTQXUNH-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 133.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	2.66
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-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide?

The IUPAC name of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide (CID 118586509) is 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide.

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

The canonical SMILES for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide is COc1ccc(CCNC(=O)C(Cc2ccccc2)/N=C(\N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1OC.

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

The InChIKey is YKEZBLANTQXUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O6/c1-37-24-12-10-21(17-26(24)39-3)14-15-32-29(36)23(16-20-8-6-5-7-9-20)33-30(31)34-28(35)19-22-11-13-25(38-2)27(18-22)40-4/h5-13,17-18,23H,14-16,19H2,1-4H3,(H,32,36)(H3,31,33,34,35).

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

2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide has a molecular weight of 548.64 g/mol, XLogP of 2.66, 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-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide is sourced from PubChem (CID 118586509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).