1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine

C20H30ClN5O2 — CID 111308338

IUPAC1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESCCN/C(=N\CCCc1nc(C(C)C)no1)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C20H30ClN5O2/c1-5-22-20(23-12-6-7-18-24-19(15(2)3)25-28-18)26(4)13-14-27-17-10-8-16(21)9-11-17/h8-11,15H,5-7,12-14H2,1-4H3,(H,22,23)
InChIKeyFRNGCXKSCZFJDI-UHFFFAOYSA-N
MW407.95 g/mol
LogP3.76
Rot. Bonds10

About 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine

1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine (PubChem CID 111308338) has the molecular formula C20H30ClN5O2 and a molecular weight of 407.95 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
PubChem CID111308338
Molecular FormulaC20H30ClN5O2
Molecular Weight407.95 g/mol
Exact Mass407.21
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESCCN/C(=N\CCCc1nc(C(C)C)no1)N(C)CCOc1ccc(Cl)cc1
InChIInChI=1S/C20H30ClN5O2/c1-5-22-20(23-12-6-7-18-24-19(15(2)3)25-28-18)26(4)13-14-27-17-10-8-16(21)9-11-17/h8-11,15H,5-7,12-14H2,1-4H3,(H,22,23)
InChIKeyFRNGCXKSCZFJDI-UHFFFAOYSA-N
XLogP3.76
TPSA75.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.95
LogP ≤ 53.76
H-Bond Donors ≤ 51
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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Related Compounds

3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 109483863
1-[2-(4-chlorophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethyl-1-methylguanidine
CID 111308146
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111515031
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111308560
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111308606
2-[[[2-(4-chlorophenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]-N-ethylacetamide
CID 111308196
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111271406
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-1-methylguanidine
CID 111308452
3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]-1-(2-phenoxyethyl)guanidine
CID 111273245
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111357624
1-(3-butoxypropyl)-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111239713
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 75420952

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine (CID 111308338) is 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine is CCN/C(=N\CCCc1nc(C(C)C)no1)N(C)CCOc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The InChIKey is FRNGCXKSCZFJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN5O2/c1-5-22-20(23-12-6-7-18-24-19(15(2)3)25-28-18)26(4)13-14-27-17-10-8-16(21)9-11-17/h8-11,15H,5-7,12-14H2,1-4H3,(H,22,23).
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine has a molecular weight of 407.95 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine is sourced from PubChem (CID 111308338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).