3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one

C21H25N3O2 — CID 10521887

IUPAC3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H25N3O2/c25-21-24(19-10-4-5-11-20(19)26-21)13-7-6-12-22-14-16-23(17-15-22)18-8-2-1-3-9-18/h1-5,8-11H,6-7,12-17H2
InChIKeyCRQMQCDWCBHDSI-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.20
Rot. Bonds6

About 3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one

3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one (PubChem CID 10521887) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one
PubChem CID10521887
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H25N3O2/c25-21-24(19-10-4-5-11-20(19)26-21)13-7-6-12-22-14-16-23(17-15-22)18-8-2-1-3-9-18/h1-5,8-11H,6-7,12-17H2
InChIKeyCRQMQCDWCBHDSI-UHFFFAOYSA-N
XLogP3.20
TPSA41.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.20
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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Related Compounds

Pardoprunox
CID 6918525
3-Benzyl-5-methyl-3H-benzooxazol-2-one
CID 1087842
3(2H)-Benzoxazolecarboxylic acid, 2-oxo-, ethyl ester
CID 28445
3-(2-Oxopropyl)-2(3H)-benzoxazolone
CID 2744628
2-Benzoxazolinone, 3-methyl-
CID 30846
3-(2-Oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoic acid
CID 720147
1-(4-(4-(2-Methoxyphenyl)-1-piperazinyl)butyl)-2,5-pyrrolidinedione
CID 3994476
1-(2-Methoxyphenyl)-4-pentylpiperazine
CID 10422832
1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl}-1H-benzo[d]imidazol-2(3H)-one
CID 23369416
Benzimidazolone scaffold, 15f
CID 23369421
1-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-1H-benzo[d]imidazol-2(3H)-one
CID 23369450
3-benzyl-5-fluorobenzo[d]oxazol-2(3H)-one
CID 52942744

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one (CID 10521887) is 3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CCCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one?
The InChIKey is CRQMQCDWCBHDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c25-21-24(19-10-4-5-11-20(19)26-21)13-7-6-12-22-14-16-23(17-15-22)18-8-2-1-3-9-18/h1-5,8-11H,6-7,12-17H2.
What are the key properties of 3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one?
3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one has a molecular weight of 351.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-phenylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 10521887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).