methyl 6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)anilino]hexanoate

C18H23N3O3 — CID 166977055

IUPACmethyl 6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)anilino]hexanoate
SMILESCOC(=O)CCCCCNc1cccc(-c2nnc(C3CC3)o2)c1
InChIInChI=1S/C18H23N3O3/c1-23-16(22)8-3-2-4-11-19-15-7-5-6-14(12-15)18-21-20-17(24-18)13-9-10-13/h5-7,12-13,19H,2-4,8-11H2,1H3
InChIKeyOYVOIKNFJZOFQG-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.76
Rot. Bonds9

About methyl 6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)anilino]hexanoate

methyl 6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)anilino]hexanoate (PubChem CID 166977055) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is methyl 6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)anilino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)anilino]hexanoate
PubChem CID166977055
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Namemethyl 6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)anilino]hexanoate
SMILESCOC(=O)CCCCCNc1cccc(-c2nnc(C3CC3)o2)c1
InChIInChI=1S/C18H23N3O3/c1-23-16(22)8-3-2-4-11-19-15-7-5-6-14(12-15)18-21-20-17(24-18)13-9-10-13/h5-7,12-13,19H,2-4,8-11H2,1H3
InChIKeyOYVOIKNFJZOFQG-UHFFFAOYSA-N
XLogP3.76
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)anilino]hexanoate?
The IUPAC name of methyl 6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)anilino]hexanoate (CID 166977055) is methyl 6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)anilino]hexanoate.
What is the SMILES notation for methyl 6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)anilino]hexanoate?
The canonical SMILES for methyl 6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)anilino]hexanoate is COC(=O)CCCCCNc1cccc(-c2nnc(C3CC3)o2)c1.
What is the InChIKey of methyl 6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)anilino]hexanoate?
The InChIKey is OYVOIKNFJZOFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-23-16(22)8-3-2-4-11-19-15-7-5-6-14(12-15)18-21-20-17(24-18)13-9-10-13/h5-7,12-13,19H,2-4,8-11H2,1H3.
What are the key properties of methyl 6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)anilino]hexanoate?
methyl 6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)anilino]hexanoate has a molecular weight of 329.40 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)anilino]hexanoate is sourced from PubChem (CID 166977055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).