2-tert-butyl-2-(2-oxo-3H-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)piperidine-1-carboxamide

C27H35N3O3 — CID 175287317

IUPAC2-tert-butyl-2-(2-oxo-3H-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)piperidine-1-carboxamide
SMILESCC(C)(C)C1(c2ccc3[nH]c(=O)oc3c2)CCCCN1C(=O)NCCCCc1ccccc1
InChIInChI=1S/C27H35N3O3/c1-26(2,3)27(21-14-15-22-23(19-21)33-25(32)29-22)16-8-10-18-30(27)24(31)28-17-9-7-13-20-11-5-4-6-12-20/h4-6,11-12,14-15,19H,7-10,13,16-18H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyJBMYSXKAQSJRLU-UHFFFAOYSA-N
MW449.60 g/mol
LogP5.58
Rot. Bonds6

About 2-tert-butyl-2-(2-oxo-3H-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)piperidine-1-carboxamide

2-tert-butyl-2-(2-oxo-3H-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)piperidine-1-carboxamide (PubChem CID 175287317) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-tert-butyl-2-(2-oxo-3H-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-2-(2-oxo-3H-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)piperidine-1-carboxamide
PubChem CID175287317
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name2-tert-butyl-2-(2-oxo-3H-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)piperidine-1-carboxamide
SMILESCC(C)(C)C1(c2ccc3[nH]c(=O)oc3c2)CCCCN1C(=O)NCCCCc1ccccc1
InChIInChI=1S/C27H35N3O3/c1-26(2,3)27(21-14-15-22-23(19-21)33-25(32)29-22)16-8-10-18-30(27)24(31)28-17-9-7-13-20-11-5-4-6-12-20/h4-6,11-12,14-15,19H,7-10,13,16-18H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyJBMYSXKAQSJRLU-UHFFFAOYSA-N
XLogP5.58
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-tert-butyl-2-(2-oxo-3H-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)piperidine-1-carboxamide?
The IUPAC name of 2-tert-butyl-2-(2-oxo-3H-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)piperidine-1-carboxamide (CID 175287317) is 2-tert-butyl-2-(2-oxo-3H-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)piperidine-1-carboxamide.
What is the SMILES notation for 2-tert-butyl-2-(2-oxo-3H-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)piperidine-1-carboxamide?
The canonical SMILES for 2-tert-butyl-2-(2-oxo-3H-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)piperidine-1-carboxamide is CC(C)(C)C1(c2ccc3[nH]c(=O)oc3c2)CCCCN1C(=O)NCCCCc1ccccc1.
What is the InChIKey of 2-tert-butyl-2-(2-oxo-3H-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)piperidine-1-carboxamide?
The InChIKey is JBMYSXKAQSJRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-26(2,3)27(21-14-15-22-23(19-21)33-25(32)29-22)16-8-10-18-30(27)24(31)28-17-9-7-13-20-11-5-4-6-12-20/h4-6,11-12,14-15,19H,7-10,13,16-18H2,1-3H3,(H,28,31)(H,29,32).
What are the key properties of 2-tert-butyl-2-(2-oxo-3H-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)piperidine-1-carboxamide?
2-tert-butyl-2-(2-oxo-3H-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)piperidine-1-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-(2-oxo-3H-1,3-benzoxazol-6-yl)-N-(4-phenylbutyl)piperidine-1-carboxamide is sourced from PubChem (CID 175287317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).