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

C31H36BrN5O4 — CID 164846596

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

2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetic acid (PubChem CID 164846596) has the molecular formula C31H36BrN5O4 and a molecular weight of 622.56 g/mol. Its IUPAC name is 2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetic acid
• PubChem CID: 164846596
• Molecular Formula: C31H36BrN5O4
• Molecular Weight: 622.56 g/mol
• Exact Mass: 621.20
• IUPAC Name: 2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetic acid
• SMILES: Cc1ccc(-c2c(C)noc2C)cc1N(CC1CCN(CCOCC(=O)O)CC1)c1ccc(-n2ccnc2)c(Br)c1
• InChI: InChI=1S/C31H36BrN5O4/c1-21-4-5-25(31-22(2)34-41-23(31)3)16-29(21)37(26-6-7-28(27(32)17-26)36-13-10-33-20-36)18-24-8-11-35(12-9-24)14-15-40-19-30(38)39/h4-7,10,13,16-17,20,24H,8-9,11-12,14-15,18-19H2,1-3H3,(H,38,39)
• InChIKey: XQIZGEWRRLGBTE-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 96.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.56
LogP ≤ 5	6.17
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-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetic acid?

The IUPAC name of 2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetic acid (CID 164846596) is 2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetic acid.

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

The canonical SMILES for 2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetic acid is Cc1ccc(-c2c(C)noc2C)cc1N(CC1CCN(CCOCC(=O)O)CC1)c1ccc(-n2ccnc2)c(Br)c1.

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

The InChIKey is XQIZGEWRRLGBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36BrN5O4/c1-21-4-5-25(31-22(2)34-41-23(31)3)16-29(21)37(26-6-7-28(27(32)17-26)36-13-10-33-20-36)18-24-8-11-35(12-9-24)14-15-40-19-30(38)39/h4-7,10,13,16-17,20,24H,8-9,11-12,14-15,18-19H2,1-3H3,(H,38,39).

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

2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetic acid has a molecular weight of 622.56 g/mol, XLogP of 6.17, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[(3-bromo-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylphenyl]-4-imidazol-1-ylanilino)methyl]piperidin-1-yl]ethoxy]acetic acid is sourced from PubChem (CID 164846596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).