N'-[5-bromo-2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-N-(6-hydroxyhexyl)butanediamide

C30H33BrClN3O4 — CID 22174482

About N'-[5-bromo-2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-N-(6-hydroxyhexyl)butanediamide

N'-[5-bromo-2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-N-(6-hydroxyhexyl)butanediamide (PubChem CID 22174482) has the molecular formula C30H33BrClN3O4 and a molecular weight of 614.97 g/mol. Its IUPAC name is N'-[5-bromo-2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-N-(6-hydroxyhexyl)butanediamide.

Molecular Properties

• Compound Name: N'-[5-bromo-2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-N-(6-hydroxyhexyl)butanediamide
• PubChem CID: 22174482
• Molecular Formula: C30H33BrClN3O4
• Molecular Weight: 614.97 g/mol
• Exact Mass: 613.13
• IUPAC Name: N'-[5-bromo-2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-N-(6-hydroxyhexyl)butanediamide
• SMILES: Cc1ccccc1C(=O)c1ccc(Nc2ccc(Br)cc2NC(=O)CCC(=O)NCCCCCCO)cc1Cl
• InChI: InChI=1S/C30H33BrClN3O4/c1-20-8-4-5-9-23(20)30(39)24-12-11-22(19-25(24)32)34-26-13-10-21(31)18-27(26)35-29(38)15-14-28(37)33-16-6-2-3-7-17-36/h4-5,8-13,18-19,34,36H,2-3,6-7,14-17H2,1H3,(H,33,37)(H,35,38)
• InChIKey: XGXYMJHEYXZLMP-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 107.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.97
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[5-bromo-2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-N-(6-hydroxyhexyl)butanediamide?

The IUPAC name of N'-[5-bromo-2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-N-(6-hydroxyhexyl)butanediamide (CID 22174482) is N'-[5-bromo-2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-N-(6-hydroxyhexyl)butanediamide.

What is the SMILES notation for N'-[5-bromo-2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-N-(6-hydroxyhexyl)butanediamide?

The canonical SMILES for N'-[5-bromo-2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-N-(6-hydroxyhexyl)butanediamide is Cc1ccccc1C(=O)c1ccc(Nc2ccc(Br)cc2NC(=O)CCC(=O)NCCCCCCO)cc1Cl.

What is the InChIKey of N'-[5-bromo-2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-N-(6-hydroxyhexyl)butanediamide?

The InChIKey is XGXYMJHEYXZLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrClN3O4/c1-20-8-4-5-9-23(20)30(39)24-12-11-22(19-25(24)32)34-26-13-10-21(31)18-27(26)35-29(38)15-14-28(37)33-16-6-2-3-7-17-36/h4-5,8-13,18-19,34,36H,2-3,6-7,14-17H2,1H3,(H,33,37)(H,35,38).

What are the key properties of N'-[5-bromo-2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-N-(6-hydroxyhexyl)butanediamide?

N'-[5-bromo-2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-N-(6-hydroxyhexyl)butanediamide has a molecular weight of 614.97 g/mol, XLogP of 6.77, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[5-bromo-2-[3-chloro-4-(2-methylbenzoyl)anilino]phenyl]-N-(6-hydroxyhexyl)butanediamide is sourced from PubChem (CID 22174482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).