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

C21H29N7O — CID 111906343

IUPAC1-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCCc1noc(-c2cccc(C/N=C(\NCC)NCCCn3cccn3)c2)n1
InChIInChI=1S/C21H29N7O/c1-3-8-19-26-20(29-27-19)18-10-5-9-17(15-18)16-24-21(22-4-2)23-11-6-13-28-14-7-12-25-28/h5,7,9-10,12,14-15H,3-4,6,8,11,13,16H2,1-2H3,(H2,22,23,24)
InChIKeyCGYKWSVPRXLKLX-UHFFFAOYSA-N
MW395.51 g/mol
LogP3.03
Rot. Bonds10

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

1-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111906343) has the molecular formula C21H29N7O and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
PubChem CID111906343
Molecular FormulaC21H29N7O
Molecular Weight395.51 g/mol
Exact Mass395.24
IUPAC Name1-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCCc1noc(-c2cccc(C/N=C(\NCC)NCCCn3cccn3)c2)n1
InChIInChI=1S/C21H29N7O/c1-3-8-19-26-20(29-27-19)18-10-5-9-17(15-18)16-24-21(22-4-2)23-11-6-13-28-14-7-12-25-28/h5,7,9-10,12,14-15H,3-4,6,8,11,13,16H2,1-2H3,(H2,22,23,24)
InChIKeyCGYKWSVPRXLKLX-UHFFFAOYSA-N
XLogP3.03
TPSA93.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-butyl-3-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
CID 111150918
1-butyl-3-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111150917
1-ethyl-3-(2-methoxyethyl)-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 110941325
1-ethyl-3-(2-methylpropyl)-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine
CID 111179665
2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 110954986
1-ethyl-3-(3-pyrazol-1-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268369
3-propyl-5-[3-(pyrazol-1-ylmethyl)phenyl]-1,2,4-oxadiazole
CID 72937186
2-[(4-bromophenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111875711
N-ethyl-2-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111905144
1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906747
N-[3-[[[ethylamino-(3-pyrazol-1-ylpropylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111905523
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905985

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine (CID 111906343) is 1-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine is CCCc1noc(-c2cccc(C/N=C(\NCC)NCCCn3cccn3)c2)n1.
What is the InChIKey of 1-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is CGYKWSVPRXLKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O/c1-3-8-19-26-20(29-27-19)18-10-5-9-17(15-18)16-24-21(22-4-2)23-11-6-13-28-14-7-12-25-28/h5,7,9-10,12,14-15H,3-4,6,8,11,13,16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
1-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 395.51 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111906343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).