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

C27H34ClN3O3 — CID 10480460

IUPACN-(4-cyclohexylphenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
SMILESCl.O=C(CN1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C27H33N3O3.ClH/c31-26(28-23-12-10-21(11-13-23)20-6-2-1-3-7-20)18-29-16-14-24(15-17-29)30-25-9-5-4-8-22(25)19-33-27(30)32;/h4-5,8-13,20,24H,1-3,6-7,14-19H2,(H,28,31);1H
InChIKeyZAYSAIWPLSOZRJ-UHFFFAOYSA-N
MW484.04 g/mol
LogP5.72
Rot. Bonds5

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

N-(4-cyclohexylphenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride (PubChem CID 10480460) has the molecular formula C27H34ClN3O3 and a molecular weight of 484.04 g/mol. Its IUPAC name is N-(4-cyclohexylphenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(4-cyclohexylphenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
PubChem CID10480460
Molecular FormulaC27H34ClN3O3
Molecular Weight484.04 g/mol
Exact Mass483.23
IUPAC NameN-(4-cyclohexylphenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride
SMILESCl.O=C(CN1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1ccc(C2CCCCC2)cc1
InChIInChI=1S/C27H33N3O3.ClH/c31-26(28-23-12-10-21(11-13-23)20-6-2-1-3-7-20)18-29-16-14-24(15-17-29)30-25-9-5-4-8-22(25)19-33-27(30)32;/h4-5,8-13,20,24H,1-3,6-7,14-19H2,(H,28,31);1H
InChIKeyZAYSAIWPLSOZRJ-UHFFFAOYSA-N
XLogP5.72
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.04
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexylphenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
The IUPAC name of N-(4-cyclohexylphenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride (CID 10480460) is N-(4-cyclohexylphenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride.
What is the SMILES notation for N-(4-cyclohexylphenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
The canonical SMILES for N-(4-cyclohexylphenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride is Cl.O=C(CN1CCC(N2C(=O)OCc3ccccc32)CC1)Nc1ccc(C2CCCCC2)cc1.
What is the InChIKey of N-(4-cyclohexylphenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
The InChIKey is ZAYSAIWPLSOZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3.ClH/c31-26(28-23-12-10-21(11-13-23)20-6-2-1-3-7-20)18-29-16-14-24(15-17-29)30-25-9-5-4-8-22(25)19-33-27(30)32;/h4-5,8-13,20,24H,1-3,6-7,14-19H2,(H,28,31);1H.
What are the key properties of N-(4-cyclohexylphenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride?
N-(4-cyclohexylphenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride has a molecular weight of 484.04 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexylphenyl)-2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide;hydrochloride is sourced from PubChem (CID 10480460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).