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

C17H25N5O2 — CID 111271305

IUPAC3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1nc(C)no1)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C17H25N5O2/c1-5-18-17(19-11-10-16-20-13(2)21-24-16)22(3)12-14-6-8-15(23-4)9-7-14/h6-9H,5,10-12H2,1-4H3,(H,18,19)
InChIKeyNEPWPAOVRHEWRC-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.03
Rot. Bonds7

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

3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (PubChem CID 111271305) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
PubChem CID111271305
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1nc(C)no1)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C17H25N5O2/c1-5-18-17(19-11-10-16-20-13(2)21-24-16)22(3)12-14-6-8-15(23-4)9-7-14/h6-9H,5,10-12H2,1-4H3,(H,18,19)
InChIKeyNEPWPAOVRHEWRC-UHFFFAOYSA-N
XLogP2.03
TPSA75.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
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

3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111271406
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111272016
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111306047
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111275072
3-ethyl-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(4-methylphenyl)methyl]guanidine
CID 111289341
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111306069
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111288160
3-ethyl-1-[(3-methoxyphenyl)methyl]-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 84584023
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111272526
1-[(2-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111294359
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109402001
2-butyl-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111271274

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The IUPAC name of 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine (CID 111271305) is 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine.
What is the SMILES notation for 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The canonical SMILES for 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is CCN/C(=N\CCc1nc(C)no1)N(C)Cc1ccc(OC)cc1.
What is the InChIKey of 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
The InChIKey is NEPWPAOVRHEWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-5-18-17(19-11-10-16-20-13(2)21-24-16)22(3)12-14-6-8-15(23-4)9-7-14/h6-9H,5,10-12H2,1-4H3,(H,18,19).
What are the key properties of 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine?
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine has a molecular weight of 331.42 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine is sourced from PubChem (CID 111271305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).