N-benzyl-4-phenylbutan-1-amine;3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid

C34H36ClN3O4 — CID 161496347

About N-benzyl-4-phenylbutan-1-amine;3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid

N-benzyl-4-phenylbutan-1-amine;3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid (PubChem CID 161496347) has the molecular formula C34H36ClN3O4 and a molecular weight of 586.13 g/mol. Its IUPAC name is N-benzyl-4-phenylbutan-1-amine;3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: N-benzyl-4-phenylbutan-1-amine;3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid
• PubChem CID: 161496347
• Molecular Formula: C34H36ClN3O4
• Molecular Weight: 586.13 g/mol
• Exact Mass: 585.24
• IUPAC Name: N-benzyl-4-phenylbutan-1-amine;3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid
• SMILES: C[C@@H](Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ccccn1.c1ccc(CCCCNCc2ccccc2)cc1
• InChI: InChI=1S/C17H15ClN2O4.C17H21N/c1-10(13-4-2-3-7-19-13)23-16-9-15-11(8-12(16)18)14(20-24-15)5-6-17(21)22;1-3-9-16(10-4-1)11-7-8-14-18-15-17-12-5-2-6-13-17/h2-4,7-10H,5-6H2,1H3,(H,21,22);1-6,9-10,12-13,18H,7-8,11,14-15H2/t10-;/m1./s1
• InChIKey: WGGIMMIETYLOKP-HNCPQSOCSA-N
• XLogP: 7.83
• TPSA: 97.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.13
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-phenylbutan-1-amine;3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid?

The IUPAC name of N-benzyl-4-phenylbutan-1-amine;3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid (CID 161496347) is N-benzyl-4-phenylbutan-1-amine;3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid.

What is the SMILES notation for N-benzyl-4-phenylbutan-1-amine;3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid?

The canonical SMILES for N-benzyl-4-phenylbutan-1-amine;3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid is C[C@@H](Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ccccn1.c1ccc(CCCCNCc2ccccc2)cc1.

What is the InChIKey of N-benzyl-4-phenylbutan-1-amine;3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid?

The InChIKey is WGGIMMIETYLOKP-HNCPQSOCSA-N. The full InChI is InChI=1S/C17H15ClN2O4.C17H21N/c1-10(13-4-2-3-7-19-13)23-16-9-15-11(8-12(16)18)14(20-24-15)5-6-17(21)22;1-3-9-16(10-4-1)11-7-8-14-18-15-17-12-5-2-6-13-17/h2-4,7-10H,5-6H2,1H3,(H,21,22);1-6,9-10,12-13,18H,7-8,11,14-15H2/t10-;/m1./s1.

What are the key properties of N-benzyl-4-phenylbutan-1-amine;3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid?

N-benzyl-4-phenylbutan-1-amine;3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid has a molecular weight of 586.13 g/mol, XLogP of 7.83, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-4-phenylbutan-1-amine;3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid is sourced from PubChem (CID 161496347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).