6-[[4-(3,4-dimethylphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one

C22H26N2O2 — CID 11792163

IUPAC6-[[4-(3,4-dimethylphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(C2CCN(Cc3ccc4c(c3)NC(=O)CO4)CC2)cc1C
InChIInChI=1S/C22H26N2O2/c1-15-3-5-19(11-16(15)2)18-7-9-24(10-8-18)13-17-4-6-21-20(12-17)23-22(25)14-26-21/h3-6,11-12,18H,7-10,13-14H2,1-2H3,(H,23,25)
InChIKeyUROZVASCLWFZOW-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.01
Rot. Bonds3

About 6-[[4-(3,4-dimethylphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one

6-[[4-(3,4-dimethylphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 11792163) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 6-[[4-(3,4-dimethylphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[4-(3,4-dimethylphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID11792163
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name6-[[4-(3,4-dimethylphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(C2CCN(Cc3ccc4c(c3)NC(=O)CO4)CC2)cc1C
InChIInChI=1S/C22H26N2O2/c1-15-3-5-19(11-16(15)2)18-7-9-24(10-8-18)13-17-4-6-21-20(12-17)23-22(25)14-26-21/h3-6,11-12,18H,7-10,13-14H2,1-2H3,(H,23,25)
InChIKeyUROZVASCLWFZOW-UHFFFAOYSA-N
XLogP4.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(3,4-dimethylphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[4-(3,4-dimethylphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one (CID 11792163) is 6-[[4-(3,4-dimethylphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[4-(3,4-dimethylphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[4-(3,4-dimethylphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one is Cc1ccc(C2CCN(Cc3ccc4c(c3)NC(=O)CO4)CC2)cc1C.
What is the InChIKey of 6-[[4-(3,4-dimethylphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is UROZVASCLWFZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-15-3-5-19(11-16(15)2)18-7-9-24(10-8-18)13-17-4-6-21-20(12-17)23-22(25)14-26-21/h3-6,11-12,18H,7-10,13-14H2,1-2H3,(H,23,25).
What are the key properties of 6-[[4-(3,4-dimethylphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one?
6-[[4-(3,4-dimethylphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 350.46 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(3,4-dimethylphenyl)piperidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 11792163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).