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

C19H30ClN5O — CID 118734331

IUPAC2-[(1S)-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydrochloride
SMILESCCCCCCCCc1ccc(-c2noc([C@H](C)N=C(N)N)n2)cc1.Cl
InChIInChI=1S/C19H29N5O.ClH/c1-3-4-5-6-7-8-9-15-10-12-16(13-11-15)17-23-18(25-24-17)14(2)22-19(20)21;/h10-14H,3-9H2,1-2H3,(H4,20,21,22);1H/t14-;/m0./s1
InChIKeyWNMYDCPSLWXDJX-UQKRIMTDSA-N
MW379.94 g/mol
LogP4.40
Rot. Bonds10

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

2-[(1S)-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydrochloride (PubChem CID 118734331) has the molecular formula C19H30ClN5O and a molecular weight of 379.94 g/mol. Its IUPAC name is 2-[(1S)-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydrochloride
PubChem CID118734331
Molecular FormulaC19H30ClN5O
Molecular Weight379.94 g/mol
Exact Mass379.21
IUPAC Name2-[(1S)-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydrochloride
SMILESCCCCCCCCc1ccc(-c2noc([C@H](C)N=C(N)N)n2)cc1.Cl
InChIInChI=1S/C19H29N5O.ClH/c1-3-4-5-6-7-8-9-15-10-12-16(13-11-15)17-23-18(25-24-17)14(2)22-19(20)21;/h10-14H,3-9H2,1-2H3,(H4,20,21,22);1H/t14-;/m0./s1
InChIKeyWNMYDCPSLWXDJX-UQKRIMTDSA-N
XLogP4.40
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.94
LogP ≤ 54.40
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 2-[(1S)-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydrochloride?
The IUPAC name of 2-[(1S)-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydrochloride (CID 118734331) is 2-[(1S)-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydrochloride?
The canonical SMILES for 2-[(1S)-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydrochloride is CCCCCCCCc1ccc(-c2noc([C@H](C)N=C(N)N)n2)cc1.Cl.
What is the InChIKey of 2-[(1S)-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydrochloride?
The InChIKey is WNMYDCPSLWXDJX-UQKRIMTDSA-N. The full InChI is InChI=1S/C19H29N5O.ClH/c1-3-4-5-6-7-8-9-15-10-12-16(13-11-15)17-23-18(25-24-17)14(2)22-19(20)21;/h10-14H,3-9H2,1-2H3,(H4,20,21,22);1H/t14-;/m0./s1.
What are the key properties of 2-[(1S)-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydrochloride?
2-[(1S)-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydrochloride has a molecular weight of 379.94 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydrochloride is sourced from PubChem (CID 118734331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).