(4-hexoxy-3-methoxyphenyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone

C22H31N3O4 — CID 55885059

IUPAC(4-hexoxy-3-methoxyphenyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
SMILESCCCCCCOc1ccc(C(=O)N2CCC(c3nc(C)no3)CC2)cc1OC
InChIInChI=1S/C22H31N3O4/c1-4-5-6-7-14-28-19-9-8-18(15-20(19)27-3)22(26)25-12-10-17(11-13-25)21-23-16(2)24-29-21/h8-9,15,17H,4-7,10-14H2,1-3H3
InChIKeyAVKPODJSZLKQAM-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.37
Rot. Bonds9

About (4-hexoxy-3-methoxyphenyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone

(4-hexoxy-3-methoxyphenyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone (PubChem CID 55885059) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is (4-hexoxy-3-methoxyphenyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-hexoxy-3-methoxyphenyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
PubChem CID55885059
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name(4-hexoxy-3-methoxyphenyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
SMILESCCCCCCOc1ccc(C(=O)N2CCC(c3nc(C)no3)CC2)cc1OC
InChIInChI=1S/C22H31N3O4/c1-4-5-6-7-14-28-19-9-8-18(15-20(19)27-3)22(26)25-12-10-17(11-13-25)21-23-16(2)24-29-21/h8-9,15,17H,4-7,10-14H2,1-3H3
InChIKeyAVKPODJSZLKQAM-UHFFFAOYSA-N
XLogP4.37
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.37
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-methoxy-4-methylphenyl)-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 129346818
(3-methoxy-4-methylphenyl)-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 129346819
(6-methoxy-3-pyridinyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 154737928
(3,4-dimethylphenyl)-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 129348913
1-(4-butoxy-3-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45426979
(4-hexoxy-3-methoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 55329457
3-(3,4-dimethoxyphenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 47061048
[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-[4-[methyl(propyl)amino]phenyl]methanone
CID 136579646
[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-(4-hexoxy-3-methoxyphenyl)methanone
CID 55601246
(3,4-dimethoxyphenyl)-[(3R)-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]methanone
CID 129346897
(2,5-difluorophenyl)-[1-(4-hexoxy-3-methoxybenzoyl)piperidin-4-yl]methanone
CID 55748083
1-[4-(4-hexoxy-3-methoxybenzoyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55496456

Frequently Asked Questions

What is the IUPAC name of (4-hexoxy-3-methoxyphenyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of (4-hexoxy-3-methoxyphenyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone (CID 55885059) is (4-hexoxy-3-methoxyphenyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-hexoxy-3-methoxyphenyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for (4-hexoxy-3-methoxyphenyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone is CCCCCCOc1ccc(C(=O)N2CCC(c3nc(C)no3)CC2)cc1OC.
What is the InChIKey of (4-hexoxy-3-methoxyphenyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is AVKPODJSZLKQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-4-5-6-7-14-28-19-9-8-18(15-20(19)27-3)22(26)25-12-10-17(11-13-25)21-23-16(2)24-29-21/h8-9,15,17H,4-7,10-14H2,1-3H3.
What are the key properties of (4-hexoxy-3-methoxyphenyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone?
(4-hexoxy-3-methoxyphenyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 401.51 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexoxy-3-methoxyphenyl)-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 55885059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).