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

C23H35N3O2 — CID 59630020

IUPAC3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-5-ethyl-1,3-benzoxazol-2-one
SMILESCCc1ccc2oc(=O)n(CCCCN3CCN(C4CCCCC4)CC3)c2c1
InChIInChI=1S/C23H35N3O2/c1-2-19-10-11-22-21(18-19)26(23(27)28-22)13-7-6-12-24-14-16-25(17-15-24)20-8-4-3-5-9-20/h10-11,18,20H,2-9,12-17H2,1H3
InChIKeyQMBKEBNPQNCTNQ-UHFFFAOYSA-N
MW385.55 g/mol
LogP3.89
Rot. Bonds7

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

3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-5-ethyl-1,3-benzoxazol-2-one (PubChem CID 59630020) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-5-ethyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-5-ethyl-1,3-benzoxazol-2-one
PubChem CID59630020
Molecular FormulaC23H35N3O2
Molecular Weight385.55 g/mol
Exact Mass385.27
IUPAC Name3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-5-ethyl-1,3-benzoxazol-2-one
SMILESCCc1ccc2oc(=O)n(CCCCN3CCN(C4CCCCC4)CC3)c2c1
InChIInChI=1S/C23H35N3O2/c1-2-19-10-11-22-21(18-19)26(23(27)28-22)13-7-6-12-24-14-16-25(17-15-24)20-8-4-3-5-9-20/h10-11,18,20H,2-9,12-17H2,1H3
InChIKeyQMBKEBNPQNCTNQ-UHFFFAOYSA-N
XLogP3.89
TPSA41.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-5-ethyl-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-5-ethyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-5-ethyl-1,3-benzoxazol-2-one (CID 59630020) is 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-5-ethyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-5-ethyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-5-ethyl-1,3-benzoxazol-2-one is CCc1ccc2oc(=O)n(CCCCN3CCN(C4CCCCC4)CC3)c2c1.
What is the InChIKey of 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-5-ethyl-1,3-benzoxazol-2-one?
The InChIKey is QMBKEBNPQNCTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O2/c1-2-19-10-11-22-21(18-19)26(23(27)28-22)13-7-6-12-24-14-16-25(17-15-24)20-8-4-3-5-9-20/h10-11,18,20H,2-9,12-17H2,1H3.
What are the key properties of 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-5-ethyl-1,3-benzoxazol-2-one?
3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-5-ethyl-1,3-benzoxazol-2-one has a molecular weight of 385.55 g/mol, XLogP of 3.89, 7 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]-5-ethyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 59630020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).