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

C22H33N3O2 — CID 24806680

IUPAC3-[5-(4-cyclohexylpiperazin-1-yl)pentyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCCCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C22H33N3O2/c26-22-25(20-11-5-6-12-21(20)27-22)14-8-2-7-13-23-15-17-24(18-16-23)19-9-3-1-4-10-19/h5-6,11-12,19H,1-4,7-10,13-18H2
InChIKeyIKXKGNKEODNFRB-UHFFFAOYSA-N
MW371.53 g/mol
LogP3.72
Rot. Bonds7

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

3-[5-(4-cyclohexylpiperazin-1-yl)pentyl]-1,3-benzoxazol-2-one (PubChem CID 24806680) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 3-[5-(4-cyclohexylpiperazin-1-yl)pentyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[5-(4-cyclohexylpiperazin-1-yl)pentyl]-1,3-benzoxazol-2-one
PubChem CID24806680
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name3-[5-(4-cyclohexylpiperazin-1-yl)pentyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCCCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C22H33N3O2/c26-22-25(20-11-5-6-12-21(20)27-22)14-8-2-7-13-23-15-17-24(18-16-23)19-9-3-1-4-10-19/h5-6,11-12,19H,1-4,7-10,13-18H2
InChIKeyIKXKGNKEODNFRB-UHFFFAOYSA-N
XLogP3.72
TPSA41.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.72
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-[5-(4-cyclohexylpiperazin-1-yl)pentyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[5-(4-cyclohexylpiperazin-1-yl)pentyl]-1,3-benzoxazol-2-one (CID 24806680) is 3-[5-(4-cyclohexylpiperazin-1-yl)pentyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[5-(4-cyclohexylpiperazin-1-yl)pentyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[5-(4-cyclohexylpiperazin-1-yl)pentyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CCCCCN1CCN(C2CCCCC2)CC1.
What is the InChIKey of 3-[5-(4-cyclohexylpiperazin-1-yl)pentyl]-1,3-benzoxazol-2-one?
The InChIKey is IKXKGNKEODNFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2/c26-22-25(20-11-5-6-12-21(20)27-22)14-8-2-7-13-23-15-17-24(18-16-23)19-9-3-1-4-10-19/h5-6,11-12,19H,1-4,7-10,13-18H2.
What are the key properties of 3-[5-(4-cyclohexylpiperazin-1-yl)pentyl]-1,3-benzoxazol-2-one?
3-[5-(4-cyclohexylpiperazin-1-yl)pentyl]-1,3-benzoxazol-2-one has a molecular weight of 371.53 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-cyclohexylpiperazin-1-yl)pentyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 24806680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).