3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one

C21H31N3O2 — CID 24806679

IUPAC3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C21H31N3O2/c25-21-24(19-10-4-5-11-20(19)26-21)13-7-6-12-22-14-16-23(17-15-22)18-8-2-1-3-9-18/h4-5,10-11,18H,1-3,6-9,12-17H2
InChIKeyWWPDOXILIDUTHY-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.33
Rot. Bonds6

About 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one

3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one (PubChem CID 24806679) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one
PubChem CID24806679
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C21H31N3O2/c25-21-24(19-10-4-5-11-20(19)26-21)13-7-6-12-22-14-16-23(17-15-22)18-8-2-1-3-9-18/h4-5,10-11,18H,1-3,6-9,12-17H2
InChIKeyWWPDOXILIDUTHY-UHFFFAOYSA-N
XLogP3.33
TPSA41.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one (CID 24806679) is 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CCCCN1CCN(C2CCCCC2)CC1.
What is the InChIKey of 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one?
The InChIKey is WWPDOXILIDUTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c25-21-24(19-10-4-5-11-20(19)26-21)13-7-6-12-22-14-16-23(17-15-22)18-8-2-1-3-9-18/h4-5,10-11,18H,1-3,6-9,12-17H2.
What are the key properties of 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one?
3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one has a molecular weight of 357.50 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 24806679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).