7-[[4-(2-aminophenyl)piperidin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one

C21H25N3O2 — CID 67285142

IUPAC7-[[4-(2-aminophenyl)piperidin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(CN3CCC(c4ccccc4N)CC3)ccc2NC1=O
InChIInChI=1S/C21H25N3O2/c1-14-21(25)23-19-7-6-15(12-20(19)26-14)13-24-10-8-16(9-11-24)17-4-2-3-5-18(17)22/h2-7,12,14,16H,8-11,13,22H2,1H3,(H,23,25)
InChIKeyMYAQEURTYAIBKW-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.37
Rot. Bonds3

About 7-[[4-(2-aminophenyl)piperidin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one

7-[[4-(2-aminophenyl)piperidin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 67285142) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 7-[[4-(2-aminophenyl)piperidin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[[4-(2-aminophenyl)piperidin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID67285142
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name7-[[4-(2-aminophenyl)piperidin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(CN3CCC(c4ccccc4N)CC3)ccc2NC1=O
InChIInChI=1S/C21H25N3O2/c1-14-21(25)23-19-7-6-15(12-20(19)26-14)13-24-10-8-16(9-11-24)17-4-2-3-5-18(17)22/h2-7,12,14,16H,8-11,13,22H2,1H3,(H,23,25)
InChIKeyMYAQEURTYAIBKW-UHFFFAOYSA-N
XLogP3.37
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(2-aminophenyl)piperidin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[[4-(2-aminophenyl)piperidin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one (CID 67285142) is 7-[[4-(2-aminophenyl)piperidin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[[4-(2-aminophenyl)piperidin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[[4-(2-aminophenyl)piperidin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2cc(CN3CCC(c4ccccc4N)CC3)ccc2NC1=O.
What is the InChIKey of 7-[[4-(2-aminophenyl)piperidin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is MYAQEURTYAIBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-14-21(25)23-19-7-6-15(12-20(19)26-14)13-24-10-8-16(9-11-24)17-4-2-3-5-18(17)22/h2-7,12,14,16H,8-11,13,22H2,1H3,(H,23,25).
What are the key properties of 7-[[4-(2-aminophenyl)piperidin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
7-[[4-(2-aminophenyl)piperidin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 351.45 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(2-aminophenyl)piperidin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 67285142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).