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

C23H26ClN3O4 — CID 10094962

IUPACN-(4-acetylphenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
SMILESCC(=O)c1ccc(NC(=O)CN2CCC(N3C(=O)OCc4ccccc43)CC2)cc1.Cl
InChIInChI=1S/C23H25N3O4.ClH/c1-16(27)17-6-8-19(9-7-17)24-22(28)14-25-12-10-20(11-13-25)26-21-5-3-2-4-18(21)15-30-23(26)29;/h2-9,20H,10-15H2,1H3,(H,24,28);1H
InChIKeyKIEJLJRERBCRDG-UHFFFAOYSA-N
MW443.93 g/mol
LogP3.87
Rot. Bonds5

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

N-(4-acetylphenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride (PubChem CID 10094962) has the molecular formula C23H26ClN3O4 and a molecular weight of 443.93 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
PubChem CID10094962
Molecular FormulaC23H26ClN3O4
Molecular Weight443.93 g/mol
Exact Mass443.16
IUPAC NameN-(4-acetylphenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
SMILESCC(=O)c1ccc(NC(=O)CN2CCC(N3C(=O)OCc4ccccc43)CC2)cc1.Cl
InChIInChI=1S/C23H25N3O4.ClH/c1-16(27)17-6-8-19(9-7-17)24-22(28)14-25-12-10-20(11-13-25)26-21-5-3-2-4-18(21)15-30-23(26)29;/h2-9,20H,10-15H2,1H3,(H,24,28);1H
InChIKeyKIEJLJRERBCRDG-UHFFFAOYSA-N
XLogP3.87
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
The IUPAC name of N-(4-acetylphenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride (CID 10094962) is N-(4-acetylphenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride.
What is the SMILES notation for N-(4-acetylphenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
The canonical SMILES for N-(4-acetylphenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride is CC(=O)c1ccc(NC(=O)CN2CCC(N3C(=O)OCc4ccccc43)CC2)cc1.Cl.
What is the InChIKey of N-(4-acetylphenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
The InChIKey is KIEJLJRERBCRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4.ClH/c1-16(27)17-6-8-19(9-7-17)24-22(28)14-25-12-10-20(11-13-25)26-21-5-3-2-4-18(21)15-30-23(26)29;/h2-9,20H,10-15H2,1H3,(H,24,28);1H.
What are the key properties of N-(4-acetylphenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
N-(4-acetylphenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride has a molecular weight of 443.93 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride is sourced from PubChem (CID 10094962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).