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

C21H23N3O3 — CID 10948529

IUPAC4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-hydroxyphenyl)butan-1-one
SMILESO=C(CCCN1CCN(c2noc3ccccc23)CC1)c1ccccc1O
InChIInChI=1S/C21H23N3O3/c25-18-8-3-1-6-16(18)19(26)9-5-11-23-12-14-24(15-13-23)21-17-7-2-4-10-20(17)27-22-21/h1-4,6-8,10,25H,5,9,11-15H2
InChIKeyNXHKMBHNFYBTMT-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.32
Rot. Bonds6

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

4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-hydroxyphenyl)butan-1-one (PubChem CID 10948529) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-hydroxyphenyl)butan-1-one.

Molecular Properties

Compound Name4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-hydroxyphenyl)butan-1-one
PubChem CID10948529
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-hydroxyphenyl)butan-1-one
SMILESO=C(CCCN1CCN(c2noc3ccccc23)CC1)c1ccccc1O
InChIInChI=1S/C21H23N3O3/c25-18-8-3-1-6-16(18)19(26)9-5-11-23-12-14-24(15-13-23)21-17-7-2-4-10-20(17)27-22-21/h1-4,6-8,10,25H,5,9,11-15H2
InChIKeyNXHKMBHNFYBTMT-UHFFFAOYSA-N
XLogP3.32
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-hydroxyphenyl)butan-1-one?
The IUPAC name of 4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-hydroxyphenyl)butan-1-one (CID 10948529) is 4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-hydroxyphenyl)butan-1-one.
What is the SMILES notation for 4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-hydroxyphenyl)butan-1-one?
The canonical SMILES for 4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-hydroxyphenyl)butan-1-one is O=C(CCCN1CCN(c2noc3ccccc23)CC1)c1ccccc1O.
What is the InChIKey of 4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-hydroxyphenyl)butan-1-one?
The InChIKey is NXHKMBHNFYBTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c25-18-8-3-1-6-16(18)19(26)9-5-11-23-12-14-24(15-13-23)21-17-7-2-4-10-20(17)27-22-21/h1-4,6-8,10,25H,5,9,11-15H2.
What are the key properties of 4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-hydroxyphenyl)butan-1-one?
4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-hydroxyphenyl)butan-1-one has a molecular weight of 365.43 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-1-(2-hydroxyphenyl)butan-1-one is sourced from PubChem (CID 10948529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).