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

C21H25N3O3 — CID 122367613

IUPAC3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCCN1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C21H25N3O3/c25-18-9-7-17(8-10-18)23-15-13-22(14-16-23)11-3-4-12-24-19-5-1-2-6-20(19)27-21(24)26/h1-2,5-10,25H,3-4,11-16H2
InChIKeyZYKJWKWHCYZEAE-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.90
Rot. Bonds6

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

3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one (PubChem CID 122367613) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
PubChem CID122367613
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCCCN1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C21H25N3O3/c25-18-9-7-17(8-10-18)23-15-13-22(14-16-23)11-3-4-12-24-19-5-1-2-6-20(19)27-21(24)26/h1-2,5-10,25H,3-4,11-16H2
InChIKeyZYKJWKWHCYZEAE-UHFFFAOYSA-N
XLogP2.90
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
CID 58511876
2-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 38449520
3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 10714877
3-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 59629994
1-butyl-3-[5-[4-(4-hydroxyphenyl)piperazin-1-yl]pentyl]benzimidazol-2-one
CID 122367612
3-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one
CID 118713683
N-(4-morpholin-4-ylbutyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 47041811
3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-6-prop-1-en-2-yl-1,3-benzoxazol-2-one;dihydrochloride
CID 157312560
6-acetyl-3-[4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one
CID 59630071
3-(5-bromopentyl)-1,3-benzoxazol-2-one
CID 24806895
N-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 111429592
4-[4-(6-phenylhexyl)piperazin-1-yl]phenol
CID 69479444

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one (CID 122367613) is 3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CCCCN1CCN(c2ccc(O)cc2)CC1.
What is the InChIKey of 3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
The InChIKey is ZYKJWKWHCYZEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c25-18-9-7-17(8-10-18)23-15-13-22(14-16-23)11-3-4-12-24-19-5-1-2-6-20(19)27-21(24)26/h1-2,5-10,25H,3-4,11-16H2.
What are the key properties of 3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one has a molecular weight of 367.45 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 122367613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).