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

C21H30BrN3O2 — CID 59630073

IUPAC5-bromo-3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccc(Br)cc2n1CCCCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C21H30BrN3O2/c22-17-8-9-20-19(16-17)25(21(26)27-20)11-5-4-10-23-12-14-24(15-13-23)18-6-2-1-3-7-18/h8-9,16,18H,1-7,10-15H2
InChIKeyBFHPWXJYFHFFCS-UHFFFAOYSA-N
MW436.39 g/mol
LogP4.09
Rot. Bonds6

About 5-bromo-3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one

5-bromo-3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one (PubChem CID 59630073) has the molecular formula C21H30BrN3O2 and a molecular weight of 436.39 g/mol. Its IUPAC name is 5-bromo-3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-bromo-3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one
PubChem CID59630073
Molecular FormulaC21H30BrN3O2
Molecular Weight436.39 g/mol
Exact Mass435.15
IUPAC Name5-bromo-3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccc(Br)cc2n1CCCCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C21H30BrN3O2/c22-17-8-9-20-19(16-17)25(21(26)27-20)11-5-4-10-23-12-14-24(15-13-23)18-6-2-1-3-7-18/h8-9,16,18H,1-7,10-15H2
InChIKeyBFHPWXJYFHFFCS-UHFFFAOYSA-N
XLogP4.09
TPSA41.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 54.09
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 5-bromo-3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one?
The IUPAC name of 5-bromo-3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one (CID 59630073) is 5-bromo-3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-bromo-3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 5-bromo-3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one is O=c1oc2ccc(Br)cc2n1CCCCN1CCN(C2CCCCC2)CC1.
What is the InChIKey of 5-bromo-3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one?
The InChIKey is BFHPWXJYFHFFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrN3O2/c22-17-8-9-20-19(16-17)25(21(26)27-20)11-5-4-10-23-12-14-24(15-13-23)18-6-2-1-3-7-18/h8-9,16,18H,1-7,10-15H2.
What are the key properties of 5-bromo-3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one?
5-bromo-3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one has a molecular weight of 436.39 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 59630073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).