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

C23H33N3O3 — CID 59630044

IUPAC6-acetyl-3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one
SMILESCC(=O)c1ccc2c(c1)oc(=O)n2CCCCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C23H33N3O3/c1-18(27)19-9-10-21-22(17-19)29-23(28)26(21)12-6-5-11-24-13-15-25(16-14-24)20-7-3-2-4-8-20/h9-10,17,20H,2-8,11-16H2,1H3
InChIKeyMWZDRLGFCJIJTG-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.53
Rot. Bonds7

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

6-acetyl-3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one (PubChem CID 59630044) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 6-acetyl-3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-acetyl-3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one
PubChem CID59630044
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name6-acetyl-3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one
SMILESCC(=O)c1ccc2c(c1)oc(=O)n2CCCCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C23H33N3O3/c1-18(27)19-9-10-21-22(17-19)29-23(28)26(21)12-6-5-11-24-13-15-25(16-14-24)20-7-3-2-4-8-20/h9-10,17,20H,2-8,11-16H2,1H3
InChIKeyMWZDRLGFCJIJTG-UHFFFAOYSA-N
XLogP3.53
TPSA58.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6-acetyl-3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-acetyl-3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one (CID 59630044) is 6-acetyl-3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-acetyl-3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-acetyl-3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one is CC(=O)c1ccc2c(c1)oc(=O)n2CCCCN1CCN(C2CCCCC2)CC1.
What is the InChIKey of 6-acetyl-3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one?
The InChIKey is MWZDRLGFCJIJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-18(27)19-9-10-21-22(17-19)29-23(28)26(21)12-6-5-11-24-13-15-25(16-14-24)20-7-3-2-4-8-20/h9-10,17,20H,2-8,11-16H2,1H3.
What are the key properties of 6-acetyl-3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one?
6-acetyl-3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one has a molecular weight of 399.54 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 59630044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).