3-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one

C24H31N3O3 — CID 118713683

IUPAC3-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one
SMILESCOc1ccccc1N1CCN(CCCCCCn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C24H31N3O3/c1-29-22-12-6-4-10-20(22)26-18-16-25(17-19-26)14-8-2-3-9-15-27-21-11-5-7-13-23(21)30-24(27)28/h4-7,10-13H,2-3,8-9,14-19H2,1H3
InChIKeyBJGNKYUAHRWZNX-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.99
Rot. Bonds9

About 3-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one

3-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one (PubChem CID 118713683) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one
PubChem CID118713683
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name3-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one
SMILESCOc1ccccc1N1CCN(CCCCCCn2c(=O)oc3ccccc32)CC1
InChIInChI=1S/C24H31N3O3/c1-29-22-12-6-4-10-20(22)26-18-16-25(17-19-26)14-8-2-3-9-15-27-21-11-5-7-13-23(21)30-24(27)28/h4-7,10-13H,2-3,8-9,14-19H2,1H3
InChIKeyBJGNKYUAHRWZNX-UHFFFAOYSA-N
XLogP3.99
TPSA50.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.99
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-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 10714877
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
2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]isoindole-1,3-dione
CID 139959232
3-[4-[4-(cyclopropylmethyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 59629994
1-carbazol-9-yl-7-[4-(2-methoxyphenyl)piperazin-1-yl]heptan-1-one
CID 122498630
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
1-(5-hydroxypentyl)-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]quinazoline-2,4-dione
CID 13387790
1-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]-4,4,6,6-tetramethylazepan-2-one
CID 139624835
6-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3H-1,3-benzoxazol-2-one
CID 13343526
1-(2-methoxyphenyl)-4-pent-4-ynylpiperazine
CID 112548439

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one (CID 118713683) is 3-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one is COc1ccccc1N1CCN(CCCCCCn2c(=O)oc3ccccc32)CC1.
What is the InChIKey of 3-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one?
The InChIKey is BJGNKYUAHRWZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-29-22-12-6-4-10-20(22)26-18-16-25(17-19-26)14-8-2-3-9-15-27-21-11-5-7-13-23(21)30-24(27)28/h4-7,10-13H,2-3,8-9,14-19H2,1H3.
What are the key properties of 3-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one?
3-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one has a molecular weight of 409.53 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 118713683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).