3-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide;hydrochloride

C20H30ClN5O — CID 118734400

IUPAC3-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CC(c2nc(-c3ccc(CCCCCCCC)cc3)no2)C1
InChIInChI=1S/C20H29N5O.ClH/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)18-23-19(26-24-18)17-13-25(14-17)20(21)22;/h9-12,17H,2-8,13-14H2,1H3,(H3,21,22);1H
InChIKeyKYBVMIAMCAGGEY-UHFFFAOYSA-N
MW391.95 g/mol
LogP4.35
Rot. Bonds9

About 3-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide;hydrochloride

3-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide;hydrochloride (PubChem CID 118734400) has the molecular formula C20H30ClN5O and a molecular weight of 391.95 g/mol. Its IUPAC name is 3-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide;hydrochloride.

Molecular Properties

Compound Name3-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide;hydrochloride
PubChem CID118734400
Molecular FormulaC20H30ClN5O
Molecular Weight391.95 g/mol
Exact Mass391.21
IUPAC Name3-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CC(c2nc(-c3ccc(CCCCCCCC)cc3)no2)C1
InChIInChI=1S/C20H29N5O.ClH/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)18-23-19(26-24-18)17-13-25(14-17)20(21)22;/h9-12,17H,2-8,13-14H2,1H3,(H3,21,22);1H
InChIKeyKYBVMIAMCAGGEY-UHFFFAOYSA-N
XLogP4.35
TPSA92.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.95
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide;hydrochloride?
The IUPAC name of 3-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide;hydrochloride (CID 118734400) is 3-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide;hydrochloride.
What is the SMILES notation for 3-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide;hydrochloride?
The canonical SMILES for 3-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)N1CC(c2nc(-c3ccc(CCCCCCCC)cc3)no2)C1.
What is the InChIKey of 3-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide;hydrochloride?
The InChIKey is KYBVMIAMCAGGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O.ClH/c1-2-3-4-5-6-7-8-15-9-11-16(12-10-15)18-23-19(26-24-18)17-13-25(14-17)20(21)22;/h9-12,17H,2-8,13-14H2,1H3,(H3,21,22);1H.
What are the key properties of 3-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide;hydrochloride?
3-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide;hydrochloride has a molecular weight of 391.95 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 118734400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).