3-(3-methylbutyl)-4-piperazin-1-yl-1,3-benzoxazol-2-one

C16H23N3O2 — CID 82345410

IUPAC3-(3-methylbutyl)-4-piperazin-1-yl-1,3-benzoxazol-2-one
SMILESCC(C)CCn1c(=O)oc2cccc(N3CCNCC3)c21
InChIInChI=1S/C16H23N3O2/c1-12(2)6-9-19-15-13(18-10-7-17-8-11-18)4-3-5-14(15)21-16(19)20/h3-5,12,17H,6-11H2,1-2H3
InChIKeyUNVYZVFOXPWODB-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.05
Rot. Bonds4

About 3-(3-methylbutyl)-4-piperazin-1-yl-1,3-benzoxazol-2-one

3-(3-methylbutyl)-4-piperazin-1-yl-1,3-benzoxazol-2-one (PubChem CID 82345410) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-(3-methylbutyl)-4-piperazin-1-yl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-(3-methylbutyl)-4-piperazin-1-yl-1,3-benzoxazol-2-one
PubChem CID82345410
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name3-(3-methylbutyl)-4-piperazin-1-yl-1,3-benzoxazol-2-one
SMILESCC(C)CCn1c(=O)oc2cccc(N3CCNCC3)c21
InChIInChI=1S/C16H23N3O2/c1-12(2)6-9-19-15-13(18-10-7-17-8-11-18)4-3-5-14(15)21-16(19)20/h3-5,12,17H,6-11H2,1-2H3
InChIKeyUNVYZVFOXPWODB-UHFFFAOYSA-N
XLogP2.05
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)-4-piperazin-1-yl-1,3-benzoxazol-2-one?
The IUPAC name of 3-(3-methylbutyl)-4-piperazin-1-yl-1,3-benzoxazol-2-one (CID 82345410) is 3-(3-methylbutyl)-4-piperazin-1-yl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-(3-methylbutyl)-4-piperazin-1-yl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-(3-methylbutyl)-4-piperazin-1-yl-1,3-benzoxazol-2-one is CC(C)CCn1c(=O)oc2cccc(N3CCNCC3)c21.
What is the InChIKey of 3-(3-methylbutyl)-4-piperazin-1-yl-1,3-benzoxazol-2-one?
The InChIKey is UNVYZVFOXPWODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-12(2)6-9-19-15-13(18-10-7-17-8-11-18)4-3-5-14(15)21-16(19)20/h3-5,12,17H,6-11H2,1-2H3.
What are the key properties of 3-(3-methylbutyl)-4-piperazin-1-yl-1,3-benzoxazol-2-one?
3-(3-methylbutyl)-4-piperazin-1-yl-1,3-benzoxazol-2-one has a molecular weight of 289.38 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)-4-piperazin-1-yl-1,3-benzoxazol-2-one is sourced from PubChem (CID 82345410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).