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

C21H33N5O2 — CID 111686482

IUPAC1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1ccccc1C)NCCCc1nc(C(C)C)no1
InChIInChI=1S/C21H33N5O2/c1-6-22-21(23-13-9-12-19-25-20(15(2)3)26-28-19)24-14-17(5)27-18-11-8-7-10-16(18)4/h7-8,10-11,15,17H,6,9,12-14H2,1-5H3,(H2,22,23,24)
InChIKeyQMIMRPFQBVORDV-UHFFFAOYSA-N
MW387.53 g/mol
LogP3.46
Rot. Bonds10

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

1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine (PubChem CID 111686482) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
PubChem CID111686482
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1ccccc1C)NCCCc1nc(C(C)C)no1
InChIInChI=1S/C21H33N5O2/c1-6-22-21(23-13-9-12-19-25-20(15(2)3)26-28-19)24-14-17(5)27-18-11-8-7-10-16(18)4/h7-8,10-11,15,17H,6,9,12-14H2,1-5H3,(H2,22,23,24)
InChIKeyQMIMRPFQBVORDV-UHFFFAOYSA-N
XLogP3.46
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.46
H-Bond Donors ≤ 52
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

1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111216747
1-ethyl-2-(2-methylpropyl)-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111178247
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(2-methylphenoxy)propyl]guanidine
CID 111686460
1-[3-(dimethylamino)propyl]-3-ethyl-2-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686589
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111635445
1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555386
1-ethyl-2-[(2-methylphenyl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554209
1-ethyl-3-(5-methoxypentyl)-2-[2-(2-methylphenoxy)propyl]guanidine
CID 111686336
1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258686
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111232152
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111878395
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554509

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine (CID 111686482) is 1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine is CCN/C(=N\CC(C)Oc1ccccc1C)NCCCc1nc(C(C)C)no1.
What is the InChIKey of 1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
The InChIKey is QMIMRPFQBVORDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-6-22-21(23-13-9-12-19-25-20(15(2)3)26-28-19)24-14-17(5)27-18-11-8-7-10-16(18)4/h7-8,10-11,15,17H,6,9,12-14H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine?
1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine has a molecular weight of 387.53 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine is sourced from PubChem (CID 111686482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).