2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide

C30H33BrClN3O4 — CID 21171832

About 2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide

2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 21171832) has the molecular formula C30H33BrClN3O4 and a molecular weight of 614.97 g/mol. Its IUPAC name is 2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide
• PubChem CID: 21171832
• Molecular Formula: C30H33BrClN3O4
• Molecular Weight: 614.97 g/mol
• Exact Mass: 613.13
• IUPAC Name: 2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide
• SMILES: CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4c(C)cc(C)cc4Br)cc3Cl)CC2)cc1
• InChI: InChI=1S/C30H33BrClN3O4/c1-4-15-38-24-8-5-22(6-9-24)30(37)35-13-11-34(12-14-35)27-10-7-23(18-26(27)32)33-28(36)19-39-29-21(3)16-20(2)17-25(29)31/h5-10,16-18H,4,11-15,19H2,1-3H3,(H,33,36)
• InChIKey: XDBMZIGXPWYDKO-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.97
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide?

The IUPAC name of 2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide (CID 21171832) is 2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide.

What is the SMILES notation for 2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide?

The canonical SMILES for 2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide is CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)COc4c(C)cc(C)cc4Br)cc3Cl)CC2)cc1.

What is the InChIKey of 2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide?

The InChIKey is XDBMZIGXPWYDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrClN3O4/c1-4-15-38-24-8-5-22(6-9-24)30(37)35-13-11-34(12-14-35)27-10-7-23(18-26(27)32)33-28(36)19-39-29-21(3)16-20(2)17-25(29)31/h5-10,16-18H,4,11-15,19H2,1-3H3,(H,33,36).

What are the key properties of 2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide?

2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 614.97 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-bromo-4,6-dimethylphenoxy)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 21171832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).