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

C22H23ClN4O3 — CID 10455185

IUPACN-(4-cyanophenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
SMILESCl.N#Cc1ccc(NC(=O)CN2CCC(N3C(=O)OCc4ccccc43)CC2)cc1
InChIInChI=1S/C22H22N4O3.ClH/c23-13-16-5-7-18(8-6-16)24-21(27)14-25-11-9-19(10-12-25)26-20-4-2-1-3-17(20)15-29-22(26)28;/h1-8,19H,9-12,14-15H2,(H,24,27);1H
InChIKeyPTOPSNVWGBRWQY-UHFFFAOYSA-N
MW426.90 g/mol
LogP3.54
Rot. Bonds4

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

N-(4-cyanophenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride (PubChem CID 10455185) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
PubChem CID10455185
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC NameN-(4-cyanophenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
SMILESCl.N#Cc1ccc(NC(=O)CN2CCC(N3C(=O)OCc4ccccc43)CC2)cc1
InChIInChI=1S/C22H22N4O3.ClH/c23-13-16-5-7-18(8-6-16)24-21(27)14-25-11-9-19(10-12-25)26-20-4-2-1-3-17(20)15-29-22(26)28;/h1-8,19H,9-12,14-15H2,(H,24,27);1H
InChIKeyPTOPSNVWGBRWQY-UHFFFAOYSA-N
XLogP3.54
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
The IUPAC name of N-(4-cyanophenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride (CID 10455185) is N-(4-cyanophenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride.
What is the SMILES notation for N-(4-cyanophenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
The canonical SMILES for N-(4-cyanophenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride is Cl.N#Cc1ccc(NC(=O)CN2CCC(N3C(=O)OCc4ccccc43)CC2)cc1.
What is the InChIKey of N-(4-cyanophenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
The InChIKey is PTOPSNVWGBRWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3.ClH/c23-13-16-5-7-18(8-6-16)24-21(27)14-25-11-9-19(10-12-25)26-20-4-2-1-3-17(20)15-29-22(26)28;/h1-8,19H,9-12,14-15H2,(H,24,27);1H.
What are the key properties of N-(4-cyanophenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
N-(4-cyanophenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride has a molecular weight of 426.90 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride is sourced from PubChem (CID 10455185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).