N-[5-[(1-amino-2-fluoroethylidene)amino]-1-[(3-methylphenyl)methylamino]-1-oxopentan-2-yl]-2-methoxy-5-phenylbenzamide

C29H33FN4O3 — CID 174218699

About N-[5-[(1-amino-2-fluoroethylidene)amino]-1-[(3-methylphenyl)methylamino]-1-oxopentan-2-yl]-2-methoxy-5-phenylbenzamide

N-[5-[(1-amino-2-fluoroethylidene)amino]-1-[(3-methylphenyl)methylamino]-1-oxopentan-2-yl]-2-methoxy-5-phenylbenzamide (PubChem CID 174218699) has the molecular formula C29H33FN4O3 and a molecular weight of 504.61 g/mol. Its IUPAC name is N-[5-[(1-amino-2-fluoroethylidene)amino]-1-[(3-methylphenyl)methylamino]-1-oxopentan-2-yl]-2-methoxy-5-phenylbenzamide.

Molecular Properties

• Compound Name: N-[5-[(1-amino-2-fluoroethylidene)amino]-1-[(3-methylphenyl)methylamino]-1-oxopentan-2-yl]-2-methoxy-5-phenylbenzamide
• PubChem CID: 174218699
• Molecular Formula: C29H33FN4O3
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.25
• IUPAC Name: N-[5-[(1-amino-2-fluoroethylidene)amino]-1-[(3-methylphenyl)methylamino]-1-oxopentan-2-yl]-2-methoxy-5-phenylbenzamide
• SMILES: COc1ccc(-c2ccccc2)cc1C(=O)NC(CCC/N=C(/N)CF)C(=O)NCc1cccc(C)c1
• InChI: InChI=1S/C29H33FN4O3/c1-20-8-6-9-21(16-20)19-33-29(36)25(12-7-15-32-27(31)18-30)34-28(35)24-17-23(13-14-26(24)37-2)22-10-4-3-5-11-22/h3-6,8-11,13-14,16-17,25H,7,12,15,18-19H2,1-2H3,(H2,31,32)(H,33,36)(H,34,35)
• InChIKey: RETHZAYPYWTVMM-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 105.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1-amino-2-fluoroethylidene)amino]-1-[(3-methylphenyl)methylamino]-1-oxopentan-2-yl]-2-methoxy-5-phenylbenzamide?

The IUPAC name of N-[5-[(1-amino-2-fluoroethylidene)amino]-1-[(3-methylphenyl)methylamino]-1-oxopentan-2-yl]-2-methoxy-5-phenylbenzamide (CID 174218699) is N-[5-[(1-amino-2-fluoroethylidene)amino]-1-[(3-methylphenyl)methylamino]-1-oxopentan-2-yl]-2-methoxy-5-phenylbenzamide.

What is the SMILES notation for N-[5-[(1-amino-2-fluoroethylidene)amino]-1-[(3-methylphenyl)methylamino]-1-oxopentan-2-yl]-2-methoxy-5-phenylbenzamide?

The canonical SMILES for N-[5-[(1-amino-2-fluoroethylidene)amino]-1-[(3-methylphenyl)methylamino]-1-oxopentan-2-yl]-2-methoxy-5-phenylbenzamide is COc1ccc(-c2ccccc2)cc1C(=O)NC(CCC/N=C(/N)CF)C(=O)NCc1cccc(C)c1.

What is the InChIKey of N-[5-[(1-amino-2-fluoroethylidene)amino]-1-[(3-methylphenyl)methylamino]-1-oxopentan-2-yl]-2-methoxy-5-phenylbenzamide?

The InChIKey is RETHZAYPYWTVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O3/c1-20-8-6-9-21(16-20)19-33-29(36)25(12-7-15-32-27(31)18-30)34-28(35)24-17-23(13-14-26(24)37-2)22-10-4-3-5-11-22/h3-6,8-11,13-14,16-17,25H,7,12,15,18-19H2,1-2H3,(H2,31,32)(H,33,36)(H,34,35).

What are the key properties of N-[5-[(1-amino-2-fluoroethylidene)amino]-1-[(3-methylphenyl)methylamino]-1-oxopentan-2-yl]-2-methoxy-5-phenylbenzamide?

N-[5-[(1-amino-2-fluoroethylidene)amino]-1-[(3-methylphenyl)methylamino]-1-oxopentan-2-yl]-2-methoxy-5-phenylbenzamide has a molecular weight of 504.61 g/mol, XLogP of 4.19, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(1-amino-2-fluoroethylidene)amino]-1-[(3-methylphenyl)methylamino]-1-oxopentan-2-yl]-2-methoxy-5-phenylbenzamide is sourced from PubChem (CID 174218699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).