2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-(3-phenylpropyl)acetamide

C31H33N3O3 — CID 53103530

IUPAC2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-(3-phenylpropyl)acetamide
SMILESCc1ccc(-c2nc3cc(C(=O)N4CCC(CC(=O)NCCCc5ccccc5)CC4)ccc3o2)cc1
InChIInChI=1S/C31H33N3O3/c1-22-9-11-25(12-10-22)30-33-27-21-26(13-14-28(27)37-30)31(36)34-18-15-24(16-19-34)20-29(35)32-17-5-8-23-6-3-2-4-7-23/h2-4,6-7,9-14,21,24H,5,8,15-20H2,1H3,(H,32,35)
InChIKeyMXBDCHLVRCRBCZ-UHFFFAOYSA-N
MW495.62 g/mol
LogP5.79
Rot. Bonds8

About 2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-(3-phenylpropyl)acetamide

2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-(3-phenylpropyl)acetamide (PubChem CID 53103530) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is 2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-(3-phenylpropyl)acetamide
PubChem CID53103530
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Name2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-(3-phenylpropyl)acetamide
SMILESCc1ccc(-c2nc3cc(C(=O)N4CCC(CC(=O)NCCCc5ccccc5)CC4)ccc3o2)cc1
InChIInChI=1S/C31H33N3O3/c1-22-9-11-25(12-10-22)30-33-27-21-26(13-14-28(27)37-30)31(36)34-18-15-24(16-19-34)20-29(35)32-17-5-8-23-6-3-2-4-7-23/h2-4,6-7,9-14,21,24H,5,8,15-20H2,1H3,(H,32,35)
InChIKeyMXBDCHLVRCRBCZ-UHFFFAOYSA-N
XLogP5.79
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-(3-phenylpropyl)acetamide (CID 53103530) is 2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-(3-phenylpropyl)acetamide is Cc1ccc(-c2nc3cc(C(=O)N4CCC(CC(=O)NCCCc5ccccc5)CC4)ccc3o2)cc1.
What is the InChIKey of 2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-(3-phenylpropyl)acetamide?
The InChIKey is MXBDCHLVRCRBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-22-9-11-25(12-10-22)30-33-27-21-26(13-14-28(27)37-30)31(36)34-18-15-24(16-19-34)20-29(35)32-17-5-8-23-6-3-2-4-7-23/h2-4,6-7,9-14,21,24H,5,8,15-20H2,1H3,(H,32,35).
What are the key properties of 2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-(3-phenylpropyl)acetamide?
2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-(3-phenylpropyl)acetamide has a molecular weight of 495.62 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-methylphenyl)-1,3-benzoxazole-5-carbonyl]piperidin-4-yl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 53103530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).