6-amino-4-(piperidin-4-ylmethyl)-1,4-benzoxazin-3-one

C14H19N3O2 — CID 115209824

IUPAC6-amino-4-(piperidin-4-ylmethyl)-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)N(CC1CCNCC1)C(=O)CO2
InChIInChI=1S/C14H19N3O2/c15-11-1-2-13-12(7-11)17(14(18)9-19-13)8-10-3-5-16-6-4-10/h1-2,7,10,16H,3-6,8-9,15H2
InChIKeyBDSDEWISOGFBOR-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.99
Rot. Bonds2

About 6-amino-4-(piperidin-4-ylmethyl)-1,4-benzoxazin-3-one

6-amino-4-(piperidin-4-ylmethyl)-1,4-benzoxazin-3-one (PubChem CID 115209824) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 6-amino-4-(piperidin-4-ylmethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-4-(piperidin-4-ylmethyl)-1,4-benzoxazin-3-one
PubChem CID115209824
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name6-amino-4-(piperidin-4-ylmethyl)-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)N(CC1CCNCC1)C(=O)CO2
InChIInChI=1S/C14H19N3O2/c15-11-1-2-13-12(7-11)17(14(18)9-19-13)8-10-3-5-16-6-4-10/h1-2,7,10,16H,3-6,8-9,15H2
InChIKeyBDSDEWISOGFBOR-UHFFFAOYSA-N
XLogP0.99
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.99
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 6-amino-4-(piperidin-4-ylmethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-4-(piperidin-4-ylmethyl)-1,4-benzoxazin-3-one (CID 115209824) is 6-amino-4-(piperidin-4-ylmethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-4-(piperidin-4-ylmethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-4-(piperidin-4-ylmethyl)-1,4-benzoxazin-3-one is Nc1ccc2c(c1)N(CC1CCNCC1)C(=O)CO2.
What is the InChIKey of 6-amino-4-(piperidin-4-ylmethyl)-1,4-benzoxazin-3-one?
The InChIKey is BDSDEWISOGFBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c15-11-1-2-13-12(7-11)17(14(18)9-19-13)8-10-3-5-16-6-4-10/h1-2,7,10,16H,3-6,8-9,15H2.
What are the key properties of 6-amino-4-(piperidin-4-ylmethyl)-1,4-benzoxazin-3-one?
6-amino-4-(piperidin-4-ylmethyl)-1,4-benzoxazin-3-one has a molecular weight of 261.32 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(piperidin-4-ylmethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 115209824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).