1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine

C21H30ClN5O2 — CID 111982071

IUPAC1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine
SMILESCCN/C(=N\CC1(C)CCCCC1O)NCCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C21H30ClN5O2/c1-3-23-20(25-14-21(2)12-5-4-6-17(21)28)24-13-11-18-26-19(27-29-18)15-7-9-16(22)10-8-15/h7-10,17,28H,3-6,11-14H2,1-2H3,(H2,23,24,25)
InChIKeyIQDWHSIKNMWATR-UHFFFAOYSA-N
MW419.96 g/mol
LogP3.43
Rot. Bonds7

About 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine

1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine (PubChem CID 111982071) has the molecular formula C21H30ClN5O2 and a molecular weight of 419.96 g/mol. Its IUPAC name is 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine
PubChem CID111982071
Molecular FormulaC21H30ClN5O2
Molecular Weight419.96 g/mol
Exact Mass419.21
IUPAC Name1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine
SMILESCCN/C(=N\CC1(C)CCCCC1O)NCCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C21H30ClN5O2/c1-3-23-20(25-14-21(2)12-5-4-6-17(21)28)24-13-11-18-26-19(27-29-18)15-7-9-16(22)10-8-15/h7-10,17,28H,3-6,11-14H2,1-2H3,(H2,23,24,25)
InChIKeyIQDWHSIKNMWATR-UHFFFAOYSA-N
XLogP3.43
TPSA95.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111554753
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111555018
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-pentylguanidine
CID 111554879
2-benzyl-1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethylguanidine
CID 111554815
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 111789963
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111554982
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111612328
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 109411003
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclohexanecarboxamide
CID 4897572
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-pentylguanidine
CID 111612213
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111612145
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111982068

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine?
The IUPAC name of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine (CID 111982071) is 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine.
What is the SMILES notation for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine?
The canonical SMILES for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine is CCN/C(=N\CC1(C)CCCCC1O)NCCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine?
The InChIKey is IQDWHSIKNMWATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5O2/c1-3-23-20(25-14-21(2)12-5-4-6-17(21)28)24-13-11-18-26-19(27-29-18)15-7-9-16(22)10-8-15/h7-10,17,28H,3-6,11-14H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine?
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine has a molecular weight of 419.96 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine is sourced from PubChem (CID 111982071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).