2-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]-N-[4-(3,5-dimethylpiperazin-1-yl)phenyl]-2-iminoacetamide

C28H31F2N5O3 — CID 145192757

About 2-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]-N-[4-(3,5-dimethylpiperazin-1-yl)phenyl]-2-iminoacetamide

2-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]-N-[4-(3,5-dimethylpiperazin-1-yl)phenyl]-2-iminoacetamide (PubChem CID 145192757) has the molecular formula C28H31F2N5O3 and a molecular weight of 523.58 g/mol. Its IUPAC name is 2-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]-N-[4-(3,5-dimethylpiperazin-1-yl)phenyl]-2-iminoacetamide.

Molecular Properties

• Compound Name: 2-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]-N-[4-(3,5-dimethylpiperazin-1-yl)phenyl]-2-iminoacetamide
• PubChem CID: 145192757
• Molecular Formula: C28H31F2N5O3
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.24
• IUPAC Name: 2-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]-N-[4-(3,5-dimethylpiperazin-1-yl)phenyl]-2-iminoacetamide
• SMILES: [H]/N=C(\C(=O)Nc1ccc(N2CC(C)NC(C)C2)cc1)c1ccc(-c2c(F)c(OC)cc(OC)c2F)cc1N
• InChI: InChI=1S/C28H31F2N5O3/c1-15-13-35(14-16(2)33-15)19-8-6-18(7-9-19)34-28(36)27(32)20-10-5-17(11-21(20)31)24-25(29)22(37-3)12-23(38-4)26(24)30/h5-12,15-16,32-33H,13-14,31H2,1-4H3,(H,34,36)/b32-27-
• InChIKey: LGPBVMVHEOHOMV-MXNGAVTRSA-N
• XLogP: 4.42
• TPSA: 112.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]-N-[4-(3,5-dimethylpiperazin-1-yl)phenyl]-2-iminoacetamide?

The IUPAC name of 2-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]-N-[4-(3,5-dimethylpiperazin-1-yl)phenyl]-2-iminoacetamide (CID 145192757) is 2-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]-N-[4-(3,5-dimethylpiperazin-1-yl)phenyl]-2-iminoacetamide.

What is the SMILES notation for 2-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]-N-[4-(3,5-dimethylpiperazin-1-yl)phenyl]-2-iminoacetamide?

The canonical SMILES for 2-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]-N-[4-(3,5-dimethylpiperazin-1-yl)phenyl]-2-iminoacetamide is [H]/N=C(\C(=O)Nc1ccc(N2CC(C)NC(C)C2)cc1)c1ccc(-c2c(F)c(OC)cc(OC)c2F)cc1N.

What is the InChIKey of 2-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]-N-[4-(3,5-dimethylpiperazin-1-yl)phenyl]-2-iminoacetamide?

The InChIKey is LGPBVMVHEOHOMV-MXNGAVTRSA-N. The full InChI is InChI=1S/C28H31F2N5O3/c1-15-13-35(14-16(2)33-15)19-8-6-18(7-9-19)34-28(36)27(32)20-10-5-17(11-21(20)31)24-25(29)22(37-3)12-23(38-4)26(24)30/h5-12,15-16,32-33H,13-14,31H2,1-4H3,(H,34,36)/b32-27-.

What are the key properties of 2-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]-N-[4-(3,5-dimethylpiperazin-1-yl)phenyl]-2-iminoacetamide?

2-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]-N-[4-(3,5-dimethylpiperazin-1-yl)phenyl]-2-iminoacetamide has a molecular weight of 523.58 g/mol, XLogP of 4.42, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-4-(2,6-difluoro-3,5-dimethoxyphenyl)phenyl]-N-[4-(3,5-dimethylpiperazin-1-yl)phenyl]-2-iminoacetamide is sourced from PubChem (CID 145192757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).