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

C22H27N3O3 — CID 10714877

IUPAC3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
SMILESCOc1ccccc1N1CCN(CCCCn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C22H27N3O3/c1-27-20-10-4-2-8-18(20)24-16-14-23(15-17-24)12-6-7-13-25-19-9-3-5-11-21(19)28-22(25)26/h2-5,8-11H,6-7,12-17H2,1H3
InChIKeyLYFIWEIPIISOAR-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.21
Rot. Bonds7

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

3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one (PubChem CID 10714877) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
PubChem CID10714877
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
SMILESCOc1ccccc1N1CCN(CCCCn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C22H27N3O3/c1-27-20-10-4-2-8-18(20)24-16-14-23(15-17-24)12-6-7-13-25-19-9-3-5-11-21(19)28-22(25)26/h2-5,8-11H,6-7,12-17H2,1H3
InChIKeyLYFIWEIPIISOAR-UHFFFAOYSA-N
XLogP3.21
TPSA50.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.21
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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Related Compounds

3-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one
CID 118713683
3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
CID 58511876
1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-[1,3]oxazolo[5,4-b]pyridin-2-one
CID 10066711
3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 122367613
3-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 59629994
2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione
CID 139959232
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
1-carbazol-9-yl-7-[4-(2-methoxyphenyl)piperazin-1-yl]heptan-1-one
CID 122498630
1-(2-methoxyphenyl)-4-pent-4-ynylpiperazine
CID 112548439
1-(5-hydroxypentyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]quinazoline-2,4-dione
CID 13387790
1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyrrolidin-2-one
CID 47520269
3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 10849160

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one (CID 10714877) is 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one is COc1ccccc1N1CCN(CCCCn2c(=O)oc3ccccc32)CC1.
What is the InChIKey of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
The InChIKey is LYFIWEIPIISOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-27-20-10-4-2-8-18(20)24-16-14-23(15-17-24)12-6-7-13-25-19-9-3-5-11-21(19)28-22(25)26/h2-5,8-11H,6-7,12-17H2,1H3.
What are the key properties of 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one has a molecular weight of 381.48 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 10714877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).