7-[[4-(4-methylphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one

C21H24N2O2 — CID 10664621

IUPAC7-[[4-(4-methylphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(C2CCN(Cc3ccc4c(c3)OCC(=O)N4)CC2)cc1
InChIInChI=1S/C21H24N2O2/c1-15-2-5-17(6-3-15)18-8-10-23(11-9-18)13-16-4-7-19-20(12-16)25-14-21(24)22-19/h2-7,12,18H,8-11,13-14H2,1H3,(H,22,24)
InChIKeyYRTKLZDQSKUCQM-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.71
Rot. Bonds3

About 7-[[4-(4-methylphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one

7-[[4-(4-methylphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 10664621) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 7-[[4-(4-methylphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[[4-(4-methylphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID10664621
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name7-[[4-(4-methylphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(C2CCN(Cc3ccc4c(c3)OCC(=O)N4)CC2)cc1
InChIInChI=1S/C21H24N2O2/c1-15-2-5-17(6-3-15)18-8-10-23(11-9-18)13-16-4-7-19-20(12-16)25-14-21(24)22-19/h2-7,12,18H,8-11,13-14H2,1H3,(H,22,24)
InChIKeyYRTKLZDQSKUCQM-UHFFFAOYSA-N
XLogP3.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(4-methylphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[[4-(4-methylphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one (CID 10664621) is 7-[[4-(4-methylphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[[4-(4-methylphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[[4-(4-methylphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one is Cc1ccc(C2CCN(Cc3ccc4c(c3)OCC(=O)N4)CC2)cc1.
What is the InChIKey of 7-[[4-(4-methylphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is YRTKLZDQSKUCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-15-2-5-17(6-3-15)18-8-10-23(11-9-18)13-16-4-7-19-20(12-16)25-14-21(24)22-19/h2-7,12,18H,8-11,13-14H2,1H3,(H,22,24).
What are the key properties of 7-[[4-(4-methylphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
7-[[4-(4-methylphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 336.44 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(4-methylphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 10664621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).