4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-2-(4-methoxyphenyl)-1,4-benzoxazin-3-one

C27H36N2O3 — CID 18675223

IUPAC4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-2-(4-methoxyphenyl)-1,4-benzoxazin-3-one
SMILESCOc1ccc(C2Oc3ccccc3N(CCCCCN3C(C)CCCC3C)C2=O)cc1
InChIInChI=1S/C27H36N2O3/c1-20-10-9-11-21(2)28(20)18-7-4-8-19-29-24-12-5-6-13-25(24)32-26(27(29)30)22-14-16-23(31-3)17-15-22/h5-6,12-17,20-21,26H,4,7-11,18-19H2,1-3H3
InChIKeyIIVFKZRYVBKPLV-UHFFFAOYSA-N
MW436.60 g/mol
LogP5.60
Rot. Bonds8

About 4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-2-(4-methoxyphenyl)-1,4-benzoxazin-3-one

4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-2-(4-methoxyphenyl)-1,4-benzoxazin-3-one (PubChem CID 18675223) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is 4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-2-(4-methoxyphenyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-2-(4-methoxyphenyl)-1,4-benzoxazin-3-one
PubChem CID18675223
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Name4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-2-(4-methoxyphenyl)-1,4-benzoxazin-3-one
SMILESCOc1ccc(C2Oc3ccccc3N(CCCCCN3C(C)CCCC3C)C2=O)cc1
InChIInChI=1S/C27H36N2O3/c1-20-10-9-11-21(2)28(20)18-7-4-8-19-29-24-12-5-6-13-25(24)32-26(27(29)30)22-14-16-23(31-3)17-15-22/h5-6,12-17,20-21,26H,4,7-11,18-19H2,1-3H3
InChIKeyIIVFKZRYVBKPLV-UHFFFAOYSA-N
XLogP5.60
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-2-(4-methoxyphenyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-2-(4-methoxyphenyl)-1,4-benzoxazin-3-one (CID 18675223) is 4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-2-(4-methoxyphenyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-2-(4-methoxyphenyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-2-(4-methoxyphenyl)-1,4-benzoxazin-3-one is COc1ccc(C2Oc3ccccc3N(CCCCCN3C(C)CCCC3C)C2=O)cc1.
What is the InChIKey of 4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-2-(4-methoxyphenyl)-1,4-benzoxazin-3-one?
The InChIKey is IIVFKZRYVBKPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-20-10-9-11-21(2)28(20)18-7-4-8-19-29-24-12-5-6-13-25(24)32-26(27(29)30)22-14-16-23(31-3)17-15-22/h5-6,12-17,20-21,26H,4,7-11,18-19H2,1-3H3.
What are the key properties of 4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-2-(4-methoxyphenyl)-1,4-benzoxazin-3-one?
4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-2-(4-methoxyphenyl)-1,4-benzoxazin-3-one has a molecular weight of 436.60 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,6-dimethylpiperidin-1-yl)pentyl]-2-(4-methoxyphenyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 18675223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).