N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide

C33H39BrN2O3 — CID 100629347

About N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide

N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide (PubChem CID 100629347) has the molecular formula C33H39BrN2O3 and a molecular weight of 591.59 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide.

Molecular Properties

• Compound Name: N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide
• PubChem CID: 100629347
• Molecular Formula: C33H39BrN2O3
• Molecular Weight: 591.59 g/mol
• Exact Mass: 590.21
• IUPAC Name: N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide
• SMILES: Cc1ccc(OCCCC(=O)N(Cc2cccc(Br)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1
• InChI: InChI=1S/C33H39BrN2O3/c1-25-17-19-30(20-18-25)39-21-9-16-32(37)36(24-27-12-8-13-28(34)22-27)31(23-26-10-4-2-5-11-26)33(38)35-29-14-6-3-7-15-29/h2,4-5,8,10-13,17-20,22,29,31H,3,6-7,9,14-16,21,23-24H2,1H3,(H,35,38)/t31-/m1/s1
• InChIKey: TWLHXUCGZHVFQY-WJOKGBTCSA-N
• XLogP: 7.01
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.59
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide?

The IUPAC name of N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide (CID 100629347) is N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide.

What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide?

The canonical SMILES for N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide is Cc1ccc(OCCCC(=O)N(Cc2cccc(Br)c2)[C@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1.

What is the InChIKey of N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide?

The InChIKey is TWLHXUCGZHVFQY-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H39BrN2O3/c1-25-17-19-30(20-18-25)39-21-9-16-32(37)36(24-27-12-8-13-28(34)22-27)31(23-26-10-4-2-5-11-26)33(38)35-29-14-6-3-7-15-29/h2,4-5,8,10-13,17-20,22,29,31H,3,6-7,9,14-16,21,23-24H2,1H3,(H,35,38)/t31-/m1/s1.

What are the key properties of N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide?

N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide has a molecular weight of 591.59 g/mol, XLogP of 7.01, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-bromophenyl)methyl]-N-[(2R)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methylphenoxy)butanamide is sourced from PubChem (CID 100629347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).