3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-6-propanoyl-1,3-benzoxazol-2-one

C22H31N3O3 — CID 58511919

IUPAC3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-6-propanoyl-1,3-benzoxazol-2-one
SMILESCCC(=O)c1ccc2c(c1)oc(=O)n2CCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C22H31N3O3/c1-2-20(26)17-8-9-19-21(16-17)28-22(27)25(19)15-12-23-10-13-24(14-11-23)18-6-4-3-5-7-18/h8-9,16,18H,2-7,10-15H2,1H3
InChIKeyDEKKFSRXTOSUBQ-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.14
Rot. Bonds6

About 3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-6-propanoyl-1,3-benzoxazol-2-one

3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-6-propanoyl-1,3-benzoxazol-2-one (PubChem CID 58511919) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-6-propanoyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-6-propanoyl-1,3-benzoxazol-2-one
PubChem CID58511919
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-6-propanoyl-1,3-benzoxazol-2-one
SMILESCCC(=O)c1ccc2c(c1)oc(=O)n2CCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C22H31N3O3/c1-2-20(26)17-8-9-19-21(16-17)28-22(27)25(19)15-12-23-10-13-24(14-11-23)18-6-4-3-5-7-18/h8-9,16,18H,2-7,10-15H2,1H3
InChIKeyDEKKFSRXTOSUBQ-UHFFFAOYSA-N
XLogP3.14
TPSA58.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-6-propanoyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-6-propanoyl-1,3-benzoxazol-2-one (CID 58511919) is 3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-6-propanoyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-6-propanoyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-6-propanoyl-1,3-benzoxazol-2-one is CCC(=O)c1ccc2c(c1)oc(=O)n2CCN1CCN(C2CCCCC2)CC1.
What is the InChIKey of 3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-6-propanoyl-1,3-benzoxazol-2-one?
The InChIKey is DEKKFSRXTOSUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-2-20(26)17-8-9-19-21(16-17)28-22(27)25(19)15-12-23-10-13-24(14-11-23)18-6-4-3-5-7-18/h8-9,16,18H,2-7,10-15H2,1H3.
What are the key properties of 3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-6-propanoyl-1,3-benzoxazol-2-one?
3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-6-propanoyl-1,3-benzoxazol-2-one has a molecular weight of 385.51 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-6-propanoyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 58511919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).