2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-cyclohexylphenyl)acetamide;hydrochloride

C27H33Cl2N3O3 — CID 10256046

IUPAC2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-cyclohexylphenyl)acetamide;hydrochloride
SMILESCl.O=C(CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C27H32ClN3O3.ClH/c28-22-8-11-25-21(16-22)18-34-27(33)31(25)24-12-14-30(15-13-24)17-26(32)29-23-9-6-20(7-10-23)19-4-2-1-3-5-19;/h6-11,16,19,24H,1-5,12-15,17-18H2,(H,29,32);1H
InChIKeyCDTASXAYGWXILJ-UHFFFAOYSA-N
MW518.49 g/mol
LogP6.37
Rot. Bonds5

About 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-cyclohexylphenyl)acetamide;hydrochloride

2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-cyclohexylphenyl)acetamide;hydrochloride (PubChem CID 10256046) has the molecular formula C27H33Cl2N3O3 and a molecular weight of 518.49 g/mol. Its IUPAC name is 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-cyclohexylphenyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-cyclohexylphenyl)acetamide;hydrochloride
PubChem CID10256046
Molecular FormulaC27H33Cl2N3O3
Molecular Weight518.49 g/mol
Exact Mass517.19
IUPAC Name2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-cyclohexylphenyl)acetamide;hydrochloride
SMILESCl.O=C(CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C27H32ClN3O3.ClH/c28-22-8-11-25-21(16-22)18-34-27(33)31(25)24-12-14-30(15-13-24)17-26(32)29-23-9-6-20(7-10-23)19-4-2-1-3-5-19;/h6-11,16,19,24H,1-5,12-15,17-18H2,(H,29,32);1H
InChIKeyCDTASXAYGWXILJ-UHFFFAOYSA-N
XLogP6.37
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.49
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-cyclohexylphenyl)acetamide;hydrochloride?
The IUPAC name of 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-cyclohexylphenyl)acetamide;hydrochloride (CID 10256046) is 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-cyclohexylphenyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-cyclohexylphenyl)acetamide;hydrochloride?
The canonical SMILES for 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-cyclohexylphenyl)acetamide;hydrochloride is Cl.O=C(CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1)Nc1ccc(C2CCCCC2)cc1.
What is the InChIKey of 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-cyclohexylphenyl)acetamide;hydrochloride?
The InChIKey is CDTASXAYGWXILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O3.ClH/c28-22-8-11-25-21(16-22)18-34-27(33)31(25)24-12-14-30(15-13-24)17-26(32)29-23-9-6-20(7-10-23)19-4-2-1-3-5-19;/h6-11,16,19,24H,1-5,12-15,17-18H2,(H,29,32);1H.
What are the key properties of 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-cyclohexylphenyl)acetamide;hydrochloride?
2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-cyclohexylphenyl)acetamide;hydrochloride has a molecular weight of 518.49 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloro-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-N-(4-cyclohexylphenyl)acetamide;hydrochloride is sourced from PubChem (CID 10256046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).