3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide

C27H27FN4O — CID 155562726

About 3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide

3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide (PubChem CID 155562726) has the molecular formula C27H27FN4O and a molecular weight of 442.54 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide.

Molecular Properties

• Compound Name: 3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide
• PubChem CID: 155562726
• Molecular Formula: C27H27FN4O
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.22
• IUPAC Name: 3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide
• SMILES: [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NCc2cccc(C)c2)cc(-c2ccc(F)cc2C)c1
• InChI: InChI=1S/C27H27FN4O/c1-18-5-4-6-20(11-18)16-30-26(33)23-14-21(17-32-10-9-31(3)27(32)29)13-22(15-23)25-8-7-24(28)12-19(25)2/h4-15,29H,16-17H2,1-3H3,(H,30,33)/b29-27+
• InChIKey: MWCGNILUFFTCKB-ORIPQNMZSA-N
• XLogP: 4.71
• TPSA: 62.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide?

The IUPAC name of 3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide (CID 155562726) is 3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide.

What is the SMILES notation for 3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide?

The canonical SMILES for 3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NCc2cccc(C)c2)cc(-c2ccc(F)cc2C)c1.

What is the InChIKey of 3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide?

The InChIKey is MWCGNILUFFTCKB-ORIPQNMZSA-N. The full InChI is InChI=1S/C27H27FN4O/c1-18-5-4-6-20(11-18)16-30-26(33)23-14-21(17-32-10-9-31(3)27(32)29)13-22(15-23)25-8-7-24(28)12-19(25)2/h4-15,29H,16-17H2,1-3H3,(H,30,33)/b29-27+.

What are the key properties of 3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide?

3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide has a molecular weight of 442.54 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide is sourced from PubChem (CID 155562726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).