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

C28H29FN4O — CID 155556853

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

N-[(3,5-dimethylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (PubChem CID 155556853) has the molecular formula C28H29FN4O and a molecular weight of 456.57 g/mol. Its IUPAC name is N-[(3,5-dimethylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[(3,5-dimethylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
• PubChem CID: 155556853
• Molecular Formula: C28H29FN4O
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.23
• IUPAC Name: N-[(3,5-dimethylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide
• SMILES: [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NCc2cc(C)cc(C)c2)cc(-c2ccc(F)cc2C)c1
• InChI: InChI=1S/C28H29FN4O/c1-18-9-19(2)11-21(10-18)16-31-27(34)24-14-22(17-33-8-7-32(4)28(33)30)13-23(15-24)26-6-5-25(29)12-20(26)3/h5-15,30H,16-17H2,1-4H3,(H,31,34)/b30-28+
• InChIKey: GOOQUIWHDCJDCE-SJCQXOIGSA-N
• XLogP: 5.02
• TPSA: 62.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[(3,5-dimethylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide (CID 155556853) is N-[(3,5-dimethylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide.

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

The canonical SMILES for N-[(3,5-dimethylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NCc2cc(C)cc(C)c2)cc(-c2ccc(F)cc2C)c1.

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

The InChIKey is GOOQUIWHDCJDCE-SJCQXOIGSA-N. The full InChI is InChI=1S/C28H29FN4O/c1-18-9-19(2)11-21(10-18)16-31-27(34)24-14-22(17-33-8-7-32(4)28(33)30)13-23(15-24)26-6-5-25(29)12-20(26)3/h5-15,30H,16-17H2,1-4H3,(H,31,34)/b30-28+.

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

N-[(3,5-dimethylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide has a molecular weight of 456.57 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,5-dimethylphenyl)methyl]-3-(4-fluoro-2-methylphenyl)-5-[(2-imino-3-methylimidazol-1-yl)methyl]benzamide is sourced from PubChem (CID 155556853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).