2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride

C27H28ClN3O4 — CID 10368453

IUPAC2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride
SMILESCl.O=C(CN1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H27N3O4.ClH/c31-26(28-21-10-12-24(13-11-21)34-23-7-2-1-3-8-23)18-29-16-14-22(15-17-29)30-25-9-5-4-6-20(25)19-33-27(30)32;/h1-13,22H,14-19H2,(H,28,31);1H
InChIKeyRKZBXNCYRZLTEV-UHFFFAOYSA-N
MW493.99 g/mol
LogP5.46
Rot. Bonds6

About 2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride

2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride (PubChem CID 10368453) has the molecular formula C27H28ClN3O4 and a molecular weight of 493.99 g/mol. Its IUPAC name is 2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride
PubChem CID10368453
Molecular FormulaC27H28ClN3O4
Molecular Weight493.99 g/mol
Exact Mass493.18
IUPAC Name2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride
SMILESCl.O=C(CN1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C27H27N3O4.ClH/c31-26(28-21-10-12-24(13-11-21)34-23-7-2-1-3-8-23)18-29-16-14-22(15-17-29)30-25-9-5-4-6-20(25)19-33-27(30)32;/h1-13,22H,14-19H2,(H,28,31);1H
InChIKeyRKZBXNCYRZLTEV-UHFFFAOYSA-N
XLogP5.46
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.99
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride?
The IUPAC name of 2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride (CID 10368453) is 2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride?
The canonical SMILES for 2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride is Cl.O=C(CN1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride?
The InChIKey is RKZBXNCYRZLTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4.ClH/c31-26(28-21-10-12-24(13-11-21)34-23-7-2-1-3-8-23)18-29-16-14-22(15-17-29)30-25-9-5-4-6-20(25)19-33-27(30)32;/h1-13,22H,14-19H2,(H,28,31);1H.
What are the key properties of 2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride?
2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride has a molecular weight of 493.99 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-phenoxyphenyl)acetamide;hydrochloride is sourced from PubChem (CID 10368453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).