3-[(3-amino-4-bromophenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid

C30H35BrN2O6 — CID 68504129

About 3-[(3-amino-4-bromophenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid

3-[(3-amino-4-bromophenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid (PubChem CID 68504129) has the molecular formula C30H35BrN2O6 and a molecular weight of 599.52 g/mol. Its IUPAC name is 3-[(3-amino-4-bromophenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(3-amino-4-bromophenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid
• PubChem CID: 68504129
• Molecular Formula: C30H35BrN2O6
• Molecular Weight: 599.52 g/mol
• Exact Mass: 598.17
• IUPAC Name: 3-[(3-amino-4-bromophenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid
• SMILES: COc1ccccc1COCCCOc1ccc(C2CCN(C(=O)O)CC2OCc2ccc(Br)c(N)c2)cc1
• InChI: InChI=1S/C30H35BrN2O6/c1-36-28-6-3-2-5-23(28)20-37-15-4-16-38-24-10-8-22(9-11-24)25-13-14-33(30(34)35)18-29(25)39-19-21-7-12-26(31)27(32)17-21/h2-3,5-12,17,25,29H,4,13-16,18-20,32H2,1H3,(H,34,35)
• InChIKey: DAIXOLBBQPFGCW-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 103.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.52
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-4-bromophenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?

The IUPAC name of 3-[(3-amino-4-bromophenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid (CID 68504129) is 3-[(3-amino-4-bromophenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 3-[(3-amino-4-bromophenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?

The canonical SMILES for 3-[(3-amino-4-bromophenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid is COc1ccccc1COCCCOc1ccc(C2CCN(C(=O)O)CC2OCc2ccc(Br)c(N)c2)cc1.

What is the InChIKey of 3-[(3-amino-4-bromophenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?

The InChIKey is DAIXOLBBQPFGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrN2O6/c1-36-28-6-3-2-5-23(28)20-37-15-4-16-38-24-10-8-22(9-11-24)25-13-14-33(30(34)35)18-29(25)39-19-21-7-12-26(31)27(32)17-21/h2-3,5-12,17,25,29H,4,13-16,18-20,32H2,1H3,(H,34,35).

What are the key properties of 3-[(3-amino-4-bromophenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid?

3-[(3-amino-4-bromophenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid has a molecular weight of 599.52 g/mol, XLogP of 6.08, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-amino-4-bromophenyl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68504129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).