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

C30H31FN4O — CID 146456548

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

N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylphenyl)benzamide (PubChem CID 146456548) has the molecular formula C30H31FN4O and a molecular weight of 482.60 g/mol. Its IUPAC name is N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylphenyl)benzamide.

Molecular Properties

• Compound Name: N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylphenyl)benzamide
• PubChem CID: 146456548
• Molecular Formula: C30H31FN4O
• Molecular Weight: 482.60 g/mol
• Exact Mass: 482.25
• IUPAC Name: N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylphenyl)benzamide
• SMILES: [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NC(c2ccc(F)c(C)c2)C2CC2)cc(-c2ccccc2C)c1
• InChI: InChI=1S/C30H31FN4O/c1-19-6-4-5-7-26(19)24-15-21(18-35-13-12-34(3)30(35)32)16-25(17-24)29(36)33-28(22-8-9-22)23-10-11-27(31)20(2)14-23/h4-7,10-17,22,28,32H,8-9,18H2,1-3H3,(H,33,36)/b32-30+
• InChIKey: STFMCBSGCNEJKN-NHQGMKOOSA-N
• XLogP: 5.66
• TPSA: 62.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.60
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylphenyl)benzamide (CID 146456548) is N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylphenyl)benzamide.

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

The canonical SMILES for N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylphenyl)benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)NC(c2ccc(F)c(C)c2)C2CC2)cc(-c2ccccc2C)c1.

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

The InChIKey is STFMCBSGCNEJKN-NHQGMKOOSA-N. The full InChI is InChI=1S/C30H31FN4O/c1-19-6-4-5-7-26(19)24-15-21(18-35-13-12-34(3)30(35)32)16-25(17-24)29(36)33-28(22-8-9-22)23-10-11-27(31)20(2)14-23/h4-7,10-17,22,28,32H,8-9,18H2,1-3H3,(H,33,36)/b32-30+.

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

N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylphenyl)benzamide has a molecular weight of 482.60 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[cyclopropyl-(4-fluoro-3-methylphenyl)methyl]-3-[(2-imino-3-methylimidazol-1-yl)methyl]-5-(2-methylphenyl)benzamide is sourced from PubChem (CID 146456548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).