1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine

C17H26N6O — CID 111390067

IUPAC1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
SMILESCCN(CCCN/C(=N/C)NCc1nc(C)no1)c1ccccc1
InChIInChI=1S/C17H26N6O/c1-4-23(15-9-6-5-7-10-15)12-8-11-19-17(18-3)20-13-16-21-14(2)22-24-16/h5-7,9-10H,4,8,11-13H2,1-3H3,(H2,18,19,20)
InChIKeyANWGHEHPRZXZEH-UHFFFAOYSA-N
MW330.44 g/mol
LogP1.96
Rot. Bonds8

About 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine

1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine (PubChem CID 111390067) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
PubChem CID111390067
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC Name1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
SMILESCCN(CCCN/C(=N/C)NCc1nc(C)no1)c1ccccc1
InChIInChI=1S/C17H26N6O/c1-4-23(15-9-6-5-7-10-15)12-8-11-19-17(18-3)20-13-16-21-14(2)22-24-16/h5-7,9-10H,4,8,11-13H2,1-3H3,(H2,18,19,20)
InChIKeyANWGHEHPRZXZEH-UHFFFAOYSA-N
XLogP1.96
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 51.96
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-[3-(N-ethylanilino)propyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111390098
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
CID 111390105
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111692130
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587298
1-[3-(N-ethylanilino)propyl]-2,3-dimethylguanidine;hydroiodide
CID 110919333
1-[3-(N-ethylanilino)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942288
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111199154
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(N-ethylanilino)propyl]-2-methylguanidine;hydroiodide
CID 111280598
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942914
1-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111390055
1-[3-(N-ethylanilino)propyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
CID 111390073
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111390237

Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine (CID 111390067) is 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine is CCN(CCCN/C(=N/C)NCc1nc(C)no1)c1ccccc1.
What is the InChIKey of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine?
The InChIKey is ANWGHEHPRZXZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O/c1-4-23(15-9-6-5-7-10-15)12-8-11-19-17(18-3)20-13-16-21-14(2)22-24-16/h5-7,9-10H,4,8,11-13H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine?
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine has a molecular weight of 330.44 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111390067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).