2-oxo-N-(4-phenylbutyl)-6-piperidin-1-yl-1,3-benzoxazole-3-carboxamide;hydrochloride

C23H28ClN3O3 — CID 155555289

IUPAC2-oxo-N-(4-phenylbutyl)-6-piperidin-1-yl-1,3-benzoxazole-3-carboxamide;hydrochloride
SMILESCl.O=C(NCCCCc1ccccc1)n1c(=O)oc2cc(N3CCCCC3)ccc21
InChIInChI=1S/C23H27N3O3.ClH/c27-22(24-14-6-5-11-18-9-3-1-4-10-18)26-20-13-12-19(17-21(20)29-23(26)28)25-15-7-2-8-16-25;/h1,3-4,9-10,12-13,17H,2,5-8,11,14-16H2,(H,24,27);1H
InChIKeyXWGUEQLJYRJVFA-UHFFFAOYSA-N
MW429.95 g/mol
LogP4.59
Rot. Bonds6

About 2-oxo-N-(4-phenylbutyl)-6-piperidin-1-yl-1,3-benzoxazole-3-carboxamide;hydrochloride

2-oxo-N-(4-phenylbutyl)-6-piperidin-1-yl-1,3-benzoxazole-3-carboxamide;hydrochloride (PubChem CID 155555289) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is 2-oxo-N-(4-phenylbutyl)-6-piperidin-1-yl-1,3-benzoxazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-oxo-N-(4-phenylbutyl)-6-piperidin-1-yl-1,3-benzoxazole-3-carboxamide;hydrochloride
PubChem CID155555289
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Name2-oxo-N-(4-phenylbutyl)-6-piperidin-1-yl-1,3-benzoxazole-3-carboxamide;hydrochloride
SMILESCl.O=C(NCCCCc1ccccc1)n1c(=O)oc2cc(N3CCCCC3)ccc21
InChIInChI=1S/C23H27N3O3.ClH/c27-22(24-14-6-5-11-18-9-3-1-4-10-18)26-20-13-12-19(17-21(20)29-23(26)28)25-15-7-2-8-16-25;/h1,3-4,9-10,12-13,17H,2,5-8,11,14-16H2,(H,24,27);1H
InChIKeyXWGUEQLJYRJVFA-UHFFFAOYSA-N
XLogP4.59
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-oxo-N-(4-phenylbutyl)-6-piperidin-1-yl-1,3-benzoxazole-3-carboxamide;hydrochloride?
The IUPAC name of 2-oxo-N-(4-phenylbutyl)-6-piperidin-1-yl-1,3-benzoxazole-3-carboxamide;hydrochloride (CID 155555289) is 2-oxo-N-(4-phenylbutyl)-6-piperidin-1-yl-1,3-benzoxazole-3-carboxamide;hydrochloride.
What is the SMILES notation for 2-oxo-N-(4-phenylbutyl)-6-piperidin-1-yl-1,3-benzoxazole-3-carboxamide;hydrochloride?
The canonical SMILES for 2-oxo-N-(4-phenylbutyl)-6-piperidin-1-yl-1,3-benzoxazole-3-carboxamide;hydrochloride is Cl.O=C(NCCCCc1ccccc1)n1c(=O)oc2cc(N3CCCCC3)ccc21.
What is the InChIKey of 2-oxo-N-(4-phenylbutyl)-6-piperidin-1-yl-1,3-benzoxazole-3-carboxamide;hydrochloride?
The InChIKey is XWGUEQLJYRJVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3.ClH/c27-22(24-14-6-5-11-18-9-3-1-4-10-18)26-20-13-12-19(17-21(20)29-23(26)28)25-15-7-2-8-16-25;/h1,3-4,9-10,12-13,17H,2,5-8,11,14-16H2,(H,24,27);1H.
What are the key properties of 2-oxo-N-(4-phenylbutyl)-6-piperidin-1-yl-1,3-benzoxazole-3-carboxamide;hydrochloride?
2-oxo-N-(4-phenylbutyl)-6-piperidin-1-yl-1,3-benzoxazole-3-carboxamide;hydrochloride has a molecular weight of 429.95 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-(4-phenylbutyl)-6-piperidin-1-yl-1,3-benzoxazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 155555289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).