3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyaniline

C22H26FN3O3 — CID 10046480

IUPAC3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyaniline
SMILESCOc1ccc(N)cc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C22H26FN3O3/c1-27-19-6-4-17(24)14-21(19)28-12-2-9-26-10-7-15(8-11-26)22-18-5-3-16(23)13-20(18)29-25-22/h3-6,13-15H,2,7-12,24H2,1H3
InChIKeyGYKOWUGFJRYKTC-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.21
Rot. Bonds7

About 3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyaniline

3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyaniline (PubChem CID 10046480) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyaniline.

Molecular Properties

Compound Name3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyaniline
PubChem CID10046480
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyaniline
SMILESCOc1ccc(N)cc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C22H26FN3O3/c1-27-19-6-4-17(24)14-21(19)28-12-2-9-26-10-7-15(8-11-26)22-18-5-3-16(23)13-20(18)29-25-22/h3-6,13-15H,2,7-12,24H2,1H3
InChIKeyGYKOWUGFJRYKTC-UHFFFAOYSA-N
XLogP4.21
TPSA73.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Iloperidone
CID 71360
P-88-8991
CID 9823904
1-(4-(3-(4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)propoxy)-3-hydroxyphenyl)ethanone
CID 11742411
4-[3-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)1-piperidinyl]propoxy]-3-methoxybenzamide
CID 10455211
3-(2-(1-Benzylpiperidin-4-yl)ethyl)-7-methoxybenzo[d]isoxazole
CID 10247326
Benzenemethanol, 4-(3-(4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)propoxy)-3-methoxy-alpha-methyl-, (alphaS)-
CID 10365268
(NZ)-N-[1-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxyphenyl]ethylidene]hydroxylamine
CID 21960086
3-{1-[3-(4-Ethyl-2-methoxy-phenoxy)-propyl]-piperidin-4-yl}-6-fluoro-benzo[d]isoxazole
CID 9979063
1-(4-{3-[4-(6-Fluoro-benzo[d]isoxazol-3-yl)-piperidin-1-yl]-propoxy}-3,5-dimethoxy-phenyl)-ethanone
CID 9981483
6-Fluoro-3-{1-[3-(4-isopropenyl-2-methoxy-phenoxy)-propyl]-piperidin-4-yl}-benzo[d]isoxazole
CID 10002473
3-{1-[3-(4-Bromo-2-methoxy-phenoxy)-propyl]-piperidin-4-yl}-6-fluoro-benzo[d]isoxazole
CID 10004580
Desfluoro Iloperidone (Impurity)
CID 10024423

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyaniline?
The IUPAC name of 3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyaniline (CID 10046480) is 3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyaniline.
What is the SMILES notation for 3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyaniline?
The canonical SMILES for 3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyaniline is COc1ccc(N)cc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyaniline?
The InChIKey is GYKOWUGFJRYKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-27-19-6-4-17(24)14-21(19)28-12-2-9-26-10-7-15(8-11-26)22-18-5-3-16(23)13-20(18)29-25-22/h3-6,13-15H,2,7-12,24H2,1H3.
What are the key properties of 3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyaniline?
3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyaniline has a molecular weight of 399.47 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-4-methoxyaniline is sourced from PubChem (CID 10046480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).