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

C17H30N6O2 — CID 111348366

IUPAC1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCCCC1=O)NCCc1nc(C)no1
InChIInChI=1S/C17H30N6O2/c1-3-18-17(20-11-9-15-21-14(2)22-25-15)19-10-7-13-23-12-6-4-5-8-16(23)24/h3-13H2,1-2H3,(H2,18,19,20)
InChIKeyZFXAQEACQUBLOW-UHFFFAOYSA-N
MW350.47 g/mol
LogP1.27
Rot. Bonds8

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

1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine (PubChem CID 111348366) has the molecular formula C17H30N6O2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
PubChem CID111348366
Molecular FormulaC17H30N6O2
Molecular Weight350.47 g/mol
Exact Mass350.24
IUPAC Name1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCCCC1=O)NCCc1nc(C)no1
InChIInChI=1S/C17H30N6O2/c1-3-18-17(20-11-9-15-21-14(2)22-25-15)19-10-7-13-23-12-6-4-5-8-16(23)24/h3-13H2,1-2H3,(H2,18,19,20)
InChIKeyZFXAQEACQUBLOW-UHFFFAOYSA-N
XLogP1.27
TPSA95.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 51.27
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-[3-(2-oxopyrrolidin-1-yl)propyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554317
1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111601749
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111930035
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 109392448
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 109402638
1-(3-ethoxypropyl)-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111225025
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111348216
1-[2-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111775452
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111348267
1-ethyl-2-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111568274
1-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 136922932
1-ethyl-3-(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 110978181

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine (CID 111348366) is 1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine is CCN/C(=N\CCCN1CCCCCC1=O)NCCc1nc(C)no1.
What is the InChIKey of 1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine?
The InChIKey is ZFXAQEACQUBLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O2/c1-3-18-17(20-11-9-15-21-14(2)22-25-15)19-10-7-13-23-12-6-4-5-8-16(23)24/h3-13H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine?
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine has a molecular weight of 350.47 g/mol, XLogP of 1.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine is sourced from PubChem (CID 111348366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).