1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone

C30H38ClFN4O2 — CID 58324344

About 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone

1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (PubChem CID 58324344) has the molecular formula C30H38ClFN4O2 and a molecular weight of 541.11 g/mol. Its IUPAC name is 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.

Molecular Properties

• Compound Name: 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
• PubChem CID: 58324344
• Molecular Formula: C30H38ClFN4O2
• Molecular Weight: 541.11 g/mol
• Exact Mass: 540.27
• IUPAC Name: 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
• SMILES: Cc1cc(Cl)ccc1Cc1c(C(=O)COCC2CC2)cc2c(ncn2CCCCN2CCN(C)CC2)c1F
• InChI: InChI=1S/C30H38ClFN4O2/c1-21-15-24(31)8-7-23(21)16-26-25(28(37)19-38-18-22-5-6-22)17-27-30(29(26)32)33-20-36(27)10-4-3-9-35-13-11-34(2)12-14-35/h7-8,15,17,20,22H,3-6,9-14,16,18-19H2,1-2H3
• InChIKey: WTKTZJPGTFMPKT-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 50.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.11
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?

The IUPAC name of 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (CID 58324344) is 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.

What is the SMILES notation for 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?

The canonical SMILES for 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is Cc1cc(Cl)ccc1Cc1c(C(=O)COCC2CC2)cc2c(ncn2CCCCN2CCN(C)CC2)c1F.

What is the InChIKey of 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?

The InChIKey is WTKTZJPGTFMPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClFN4O2/c1-21-15-24(31)8-7-23(21)16-26-25(28(37)19-38-18-22-5-6-22)17-27-30(29(26)32)33-20-36(27)10-4-3-9-35-13-11-34(2)12-14-35/h7-8,15,17,20,22H,3-6,9-14,16,18-19H2,1-2H3.

What are the key properties of 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?

1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone has a molecular weight of 541.11 g/mol, XLogP of 5.36, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(4-chloro-2-methylphenyl)methyl]-7-fluoro-3-[4-(4-methylpiperazin-1-yl)butyl]benzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is sourced from PubChem (CID 58324344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).