2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetic acid

C29H32BrN5O4 — CID 164846530

About 2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetic acid

2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetic acid (PubChem CID 164846530) has the molecular formula C29H32BrN5O4 and a molecular weight of 594.51 g/mol. Its IUPAC name is 2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetic acid
• PubChem CID: 164846530
• Molecular Formula: C29H32BrN5O4
• Molecular Weight: 594.51 g/mol
• Exact Mass: 593.16
• IUPAC Name: 2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetic acid
• SMILES: Cc1ccc(-c2c(C)noc2C)cc1N(CC1CN(CCOCC(=O)O)C1)c1ccc(-n2ccnc2)c(Br)c1
• InChI: InChI=1S/C29H32BrN5O4/c1-19-4-5-23(29-20(2)32-39-21(29)3)12-27(19)35(16-22-14-33(15-22)10-11-38-17-28(36)37)24-6-7-26(25(30)13-24)34-9-8-31-18-34/h4-9,12-13,18,22H,10-11,14-17H2,1-3H3,(H,36,37)
• InChIKey: AIZMXKQKGJGNBL-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 96.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.51
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetic acid?

The IUPAC name of 2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetic acid (CID 164846530) is 2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetic acid is Cc1ccc(-c2c(C)noc2C)cc1N(CC1CN(CCOCC(=O)O)C1)c1ccc(-n2ccnc2)c(Br)c1.

What is the InChIKey of 2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetic acid?

The InChIKey is AIZMXKQKGJGNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrN5O4/c1-19-4-5-23(29-20(2)32-39-21(29)3)12-27(19)35(16-22-14-33(15-22)10-11-38-17-28(36)37)24-6-7-26(25(30)13-24)34-9-8-31-18-34/h4-9,12-13,18,22H,10-11,14-17H2,1-3H3,(H,36,37).

What are the key properties of 2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetic acid?

2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetic acid has a molecular weight of 594.51 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]azetidin-1-yl]ethoxy]acetic acid is sourced from PubChem (CID 164846530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).