2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine

C20H29ClN6O — CID 109463404

IUPAC2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1noc(C(C)(C)C)n1)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C20H29ClN6O/c1-5-22-19(23-12-17-25-18(28-26-17)20(2,3)4)24-15-9-10-27(13-15)16-8-6-7-14(21)11-16/h6-8,11,15H,5,9-10,12-13H2,1-4H3,(H2,22,23,24)
InChIKeyDVSKNEYPURTDAC-UHFFFAOYSA-N
MW404.95 g/mol
LogP3.35
Rot. Bonds5

About 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine

2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine (PubChem CID 109463404) has the molecular formula C20H29ClN6O and a molecular weight of 404.95 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine
PubChem CID109463404
Molecular FormulaC20H29ClN6O
Molecular Weight404.95 g/mol
Exact Mass404.21
IUPAC Name2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1noc(C(C)(C)C)n1)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C20H29ClN6O/c1-5-22-19(23-12-17-25-18(28-26-17)20(2,3)4)24-15-9-10-27(13-15)16-8-6-7-14(21)11-16/h6-8,11,15H,5,9-10,12-13H2,1-4H3,(H2,22,23,24)
InChIKeyDVSKNEYPURTDAC-UHFFFAOYSA-N
XLogP3.35
TPSA78.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.95
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine;hydroiodide
CID 109463953
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine
CID 109463788
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 109463461
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine
CID 109462724
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109462967
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine
CID 109463420
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(oxolan-2-ylmethyl)guanidine
CID 109463820
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 109462723
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 109463818
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methoxyethyl)guanidine
CID 109463252
N-[2-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 109462777
3-[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N,2,2-trimethylpropanamide
CID 109463776

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine?
The IUPAC name of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine (CID 109463404) is 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine.
What is the SMILES notation for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine?
The canonical SMILES for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine is CCN/C(=N\Cc1noc(C(C)(C)C)n1)NC1CCN(c2cccc(Cl)c2)C1.
What is the InChIKey of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine?
The InChIKey is DVSKNEYPURTDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN6O/c1-5-22-19(23-12-17-25-18(28-26-17)20(2,3)4)24-15-9-10-27(13-15)16-8-6-7-14(21)11-16/h6-8,11,15H,5,9-10,12-13H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine?
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine has a molecular weight of 404.95 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine is sourced from PubChem (CID 109463404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).