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

C21H34ClN5O — CID 118734386

IUPAC2-[(1S)-2-methyl-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]propyl]guanidine;hydrochloride
SMILESCCCCCCCCc1ccc(-c2noc([C@@H](N=C(N)N)C(C)C)n2)cc1.Cl
InChIInChI=1S/C21H33N5O.ClH/c1-4-5-6-7-8-9-10-16-11-13-17(14-12-16)19-25-20(27-26-19)18(15(2)3)24-21(22)23;/h11-15,18H,4-10H2,1-3H3,(H4,22,23,24);1H/t18-;/m0./s1
InChIKeyGDORUAPHQPQEBW-FERBBOLQSA-N
MW407.99 g/mol
LogP5.03
Rot. Bonds11

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

2-[(1S)-2-methyl-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]propyl]guanidine;hydrochloride (PubChem CID 118734386) has the molecular formula C21H34ClN5O and a molecular weight of 407.99 g/mol. Its IUPAC name is 2-[(1S)-2-methyl-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]propyl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-2-methyl-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]propyl]guanidine;hydrochloride
PubChem CID118734386
Molecular FormulaC21H34ClN5O
Molecular Weight407.99 g/mol
Exact Mass407.25
IUPAC Name2-[(1S)-2-methyl-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]propyl]guanidine;hydrochloride
SMILESCCCCCCCCc1ccc(-c2noc([C@@H](N=C(N)N)C(C)C)n2)cc1.Cl
InChIInChI=1S/C21H33N5O.ClH/c1-4-5-6-7-8-9-10-16-11-13-17(14-12-16)19-25-20(27-26-19)18(15(2)3)24-21(22)23;/h11-15,18H,4-10H2,1-3H3,(H4,22,23,24);1H/t18-;/m0./s1
InChIKeyGDORUAPHQPQEBW-FERBBOLQSA-N
XLogP5.03
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.99
LogP ≤ 55.03
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)-2-methyl-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]propyl]guanidine;hydrochloride?
The IUPAC name of 2-[(1S)-2-methyl-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]propyl]guanidine;hydrochloride (CID 118734386) is 2-[(1S)-2-methyl-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]propyl]guanidine;hydrochloride.
What is the SMILES notation for 2-[(1S)-2-methyl-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]propyl]guanidine;hydrochloride?
The canonical SMILES for 2-[(1S)-2-methyl-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]propyl]guanidine;hydrochloride is CCCCCCCCc1ccc(-c2noc([C@@H](N=C(N)N)C(C)C)n2)cc1.Cl.
What is the InChIKey of 2-[(1S)-2-methyl-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]propyl]guanidine;hydrochloride?
The InChIKey is GDORUAPHQPQEBW-FERBBOLQSA-N. The full InChI is InChI=1S/C21H33N5O.ClH/c1-4-5-6-7-8-9-10-16-11-13-17(14-12-16)19-25-20(27-26-19)18(15(2)3)24-21(22)23;/h11-15,18H,4-10H2,1-3H3,(H4,22,23,24);1H/t18-;/m0./s1.
What are the key properties of 2-[(1S)-2-methyl-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]propyl]guanidine;hydrochloride?
2-[(1S)-2-methyl-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]propyl]guanidine;hydrochloride has a molecular weight of 407.99 g/mol, XLogP of 5.03, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-methyl-1-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]propyl]guanidine;hydrochloride is sourced from PubChem (CID 118734386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).