3-methyl-7-piperazin-1-yl-5-propan-2-yl-1,3-benzoxazol-2-one

C15H21N3O2 — CID 94980152

IUPAC3-methyl-7-piperazin-1-yl-5-propan-2-yl-1,3-benzoxazol-2-one
SMILESCC(C)c1cc(N2CCNCC2)c2oc(=O)n(C)c2c1
InChIInChI=1S/C15H21N3O2/c1-10(2)11-8-12-14(20-15(19)17(12)3)13(9-11)18-6-4-16-5-7-18/h8-10,16H,4-7H2,1-3H3
InChIKeyICRFDVAVPHQAHM-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.66
Rot. Bonds2

About 3-methyl-7-piperazin-1-yl-5-propan-2-yl-1,3-benzoxazol-2-one

3-methyl-7-piperazin-1-yl-5-propan-2-yl-1,3-benzoxazol-2-one (PubChem CID 94980152) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-methyl-7-piperazin-1-yl-5-propan-2-yl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-7-piperazin-1-yl-5-propan-2-yl-1,3-benzoxazol-2-one
PubChem CID94980152
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name3-methyl-7-piperazin-1-yl-5-propan-2-yl-1,3-benzoxazol-2-one
SMILESCC(C)c1cc(N2CCNCC2)c2oc(=O)n(C)c2c1
InChIInChI=1S/C15H21N3O2/c1-10(2)11-8-12-14(20-15(19)17(12)3)13(9-11)18-6-4-16-5-7-18/h8-10,16H,4-7H2,1-3H3
InChIKeyICRFDVAVPHQAHM-UHFFFAOYSA-N
XLogP1.66
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-piperazin-1-yl-5-propan-2-yl-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-7-piperazin-1-yl-5-propan-2-yl-1,3-benzoxazol-2-one (CID 94980152) is 3-methyl-7-piperazin-1-yl-5-propan-2-yl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-7-piperazin-1-yl-5-propan-2-yl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-7-piperazin-1-yl-5-propan-2-yl-1,3-benzoxazol-2-one is CC(C)c1cc(N2CCNCC2)c2oc(=O)n(C)c2c1.
What is the InChIKey of 3-methyl-7-piperazin-1-yl-5-propan-2-yl-1,3-benzoxazol-2-one?
The InChIKey is ICRFDVAVPHQAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-10(2)11-8-12-14(20-15(19)17(12)3)13(9-11)18-6-4-16-5-7-18/h8-10,16H,4-7H2,1-3H3.
What are the key properties of 3-methyl-7-piperazin-1-yl-5-propan-2-yl-1,3-benzoxazol-2-one?
3-methyl-7-piperazin-1-yl-5-propan-2-yl-1,3-benzoxazol-2-one has a molecular weight of 275.35 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-piperazin-1-yl-5-propan-2-yl-1,3-benzoxazol-2-one is sourced from PubChem (CID 94980152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).