2-[(1S)-2-hydroxy-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydrochloride

C19H30ClN5O2 — CID 118734387

IUPAC2-[(1S)-2-hydroxy-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydrochloride
SMILESCCCCCCCCc1ccc(-c2noc([C@H](CO)N=C(N)N)n2)cc1.Cl
InChIInChI=1S/C19H29N5O2.ClH/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)17-23-18(26-24-17)16(13-25)22-19(20)21;/h9-12,16,25H,2-8,13H2,1H3,(H4,20,21,22);1H/t16-;/m0./s1
InChIKeySFXQPUZNHYOLEM-NTISSMGPSA-N
MW395.94 g/mol
LogP3.37
Rot. Bonds11

About 2-[(1S)-2-hydroxy-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydrochloride

2-[(1S)-2-hydroxy-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydrochloride (PubChem CID 118734387) has the molecular formula C19H30ClN5O2 and a molecular weight of 395.94 g/mol. Its IUPAC name is 2-[(1S)-2-hydroxy-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-2-hydroxy-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydrochloride
PubChem CID118734387
Molecular FormulaC19H30ClN5O2
Molecular Weight395.94 g/mol
Exact Mass395.21
IUPAC Name2-[(1S)-2-hydroxy-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydrochloride
SMILESCCCCCCCCc1ccc(-c2noc([C@H](CO)N=C(N)N)n2)cc1.Cl
InChIInChI=1S/C19H29N5O2.ClH/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)17-23-18(26-24-17)16(13-25)22-19(20)21;/h9-12,16,25H,2-8,13H2,1H3,(H4,20,21,22);1H/t16-;/m0./s1
InChIKeySFXQPUZNHYOLEM-NTISSMGPSA-N
XLogP3.37
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.94
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-[(1S)-2-hydroxy-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydrochloride?
The IUPAC name of 2-[(1S)-2-hydroxy-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydrochloride (CID 118734387) is 2-[(1S)-2-hydroxy-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydrochloride.
What is the SMILES notation for 2-[(1S)-2-hydroxy-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydrochloride?
The canonical SMILES for 2-[(1S)-2-hydroxy-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydrochloride is CCCCCCCCc1ccc(-c2noc([C@H](CO)N=C(N)N)n2)cc1.Cl.
What is the InChIKey of 2-[(1S)-2-hydroxy-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydrochloride?
The InChIKey is SFXQPUZNHYOLEM-NTISSMGPSA-N. The full InChI is InChI=1S/C19H29N5O2.ClH/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)17-23-18(26-24-17)16(13-25)22-19(20)21;/h9-12,16,25H,2-8,13H2,1H3,(H4,20,21,22);1H/t16-;/m0./s1.
What are the key properties of 2-[(1S)-2-hydroxy-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydrochloride?
2-[(1S)-2-hydroxy-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydrochloride has a molecular weight of 395.94 g/mol, XLogP of 3.37, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-hydroxy-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydrochloride is sourced from PubChem (CID 118734387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).