2-[[4-amino-3-bromo-5-(piperidin-1-ylmethyl)phenyl]methoxy]ethyl 2-(3-benzoylphenyl)butanoate

C32H37BrN2O4 — CID 70530942

About 2-[[4-amino-3-bromo-5-(piperidin-1-ylmethyl)phenyl]methoxy]ethyl 2-(3-benzoylphenyl)butanoate

2-[[4-amino-3-bromo-5-(piperidin-1-ylmethyl)phenyl]methoxy]ethyl 2-(3-benzoylphenyl)butanoate (PubChem CID 70530942) has the molecular formula C32H37BrN2O4 and a molecular weight of 593.56 g/mol. Its IUPAC name is 2-[[4-amino-3-bromo-5-(piperidin-1-ylmethyl)phenyl]methoxy]ethyl 2-(3-benzoylphenyl)butanoate.

Molecular Properties

• Compound Name: 2-[[4-amino-3-bromo-5-(piperidin-1-ylmethyl)phenyl]methoxy]ethyl 2-(3-benzoylphenyl)butanoate
• PubChem CID: 70530942
• Molecular Formula: C32H37BrN2O4
• Molecular Weight: 593.56 g/mol
• Exact Mass: 592.19
• IUPAC Name: 2-[[4-amino-3-bromo-5-(piperidin-1-ylmethyl)phenyl]methoxy]ethyl 2-(3-benzoylphenyl)butanoate
• SMILES: CCC(C(=O)OCCOCc1cc(Br)c(N)c(CN2CCCCC2)c1)c1cccc(C(=O)c2ccccc2)c1
• InChI: InChI=1S/C32H37BrN2O4/c1-2-28(25-12-9-13-26(20-25)31(36)24-10-5-3-6-11-24)32(37)39-17-16-38-22-23-18-27(30(34)29(33)19-23)21-35-14-7-4-8-15-35/h3,5-6,9-13,18-20,28H,2,4,7-8,14-17,21-22,34H2,1H3
• InChIKey: NLCAAUUUANHFJI-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 81.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.56
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
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 2-[[4-amino-3-bromo-5-(piperidin-1-ylmethyl)phenyl]methoxy]ethyl 2-(3-benzoylphenyl)butanoate?

The IUPAC name of 2-[[4-amino-3-bromo-5-(piperidin-1-ylmethyl)phenyl]methoxy]ethyl 2-(3-benzoylphenyl)butanoate (CID 70530942) is 2-[[4-amino-3-bromo-5-(piperidin-1-ylmethyl)phenyl]methoxy]ethyl 2-(3-benzoylphenyl)butanoate.

What is the SMILES notation for 2-[[4-amino-3-bromo-5-(piperidin-1-ylmethyl)phenyl]methoxy]ethyl 2-(3-benzoylphenyl)butanoate?

The canonical SMILES for 2-[[4-amino-3-bromo-5-(piperidin-1-ylmethyl)phenyl]methoxy]ethyl 2-(3-benzoylphenyl)butanoate is CCC(C(=O)OCCOCc1cc(Br)c(N)c(CN2CCCCC2)c1)c1cccc(C(=O)c2ccccc2)c1.

What is the InChIKey of 2-[[4-amino-3-bromo-5-(piperidin-1-ylmethyl)phenyl]methoxy]ethyl 2-(3-benzoylphenyl)butanoate?

The InChIKey is NLCAAUUUANHFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37BrN2O4/c1-2-28(25-12-9-13-26(20-25)31(36)24-10-5-3-6-11-24)32(37)39-17-16-38-22-23-18-27(30(34)29(33)19-23)21-35-14-7-4-8-15-35/h3,5-6,9-13,18-20,28H,2,4,7-8,14-17,21-22,34H2,1H3.

What are the key properties of 2-[[4-amino-3-bromo-5-(piperidin-1-ylmethyl)phenyl]methoxy]ethyl 2-(3-benzoylphenyl)butanoate?

2-[[4-amino-3-bromo-5-(piperidin-1-ylmethyl)phenyl]methoxy]ethyl 2-(3-benzoylphenyl)butanoate has a molecular weight of 593.56 g/mol, XLogP of 6.50, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-3-bromo-5-(piperidin-1-ylmethyl)phenyl]methoxy]ethyl 2-(3-benzoylphenyl)butanoate is sourced from PubChem (CID 70530942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).