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

C22H33N3O3 — CID 59630099

IUPAC3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-methoxy-1,3-benzoxazol-2-one
SMILESCOc1ccc2c(c1)oc(=O)n2CCCCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C22H33N3O3/c1-27-19-9-10-20-21(17-19)28-22(26)25(20)12-6-5-11-23-13-15-24(16-14-23)18-7-3-2-4-8-18/h9-10,17-18H,2-8,11-16H2,1H3
InChIKeyAEDVKCYNTTVWSP-UHFFFAOYSA-N
MW387.52 g/mol
LogP3.33
Rot. Bonds7

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

3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-methoxy-1,3-benzoxazol-2-one (PubChem CID 59630099) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-methoxy-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-methoxy-1,3-benzoxazol-2-one
PubChem CID59630099
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-methoxy-1,3-benzoxazol-2-one
SMILESCOc1ccc2c(c1)oc(=O)n2CCCCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C22H33N3O3/c1-27-19-9-10-20-21(17-19)28-22(26)25(20)12-6-5-11-23-13-15-24(16-14-23)18-7-3-2-4-8-18/h9-10,17-18H,2-8,11-16H2,1H3
InChIKeyAEDVKCYNTTVWSP-UHFFFAOYSA-N
XLogP3.33
TPSA50.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.33
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 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-methoxy-1,3-benzoxazol-2-one?
The IUPAC name of 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-methoxy-1,3-benzoxazol-2-one (CID 59630099) is 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-methoxy-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-methoxy-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-methoxy-1,3-benzoxazol-2-one is COc1ccc2c(c1)oc(=O)n2CCCCN1CCN(C2CCCCC2)CC1.
What is the InChIKey of 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-methoxy-1,3-benzoxazol-2-one?
The InChIKey is AEDVKCYNTTVWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-27-19-9-10-20-21(17-19)28-22(26)25(20)12-6-5-11-23-13-15-24(16-14-23)18-7-3-2-4-8-18/h9-10,17-18H,2-8,11-16H2,1H3.
What are the key properties of 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-methoxy-1,3-benzoxazol-2-one?
3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-methoxy-1,3-benzoxazol-2-one has a molecular weight of 387.52 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-methoxy-1,3-benzoxazol-2-one is sourced from PubChem (CID 59630099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).