2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopentylguanidine;hydroiodide

C15H19ClIN5O — CID 119147941

IUPAC2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopentylguanidine;hydroiodide
SMILESI.N/C(=N\Cc1nc(-c2cccc(Cl)c2)no1)NC1CCCC1
InChIInChI=1S/C15H18ClN5O.HI/c16-11-5-3-4-10(8-11)14-20-13(22-21-14)9-18-15(17)19-12-6-1-2-7-12;/h3-5,8,12H,1-2,6-7,9H2,(H3,17,18,19);1H
InChIKeyNRMJCQHHJQCZQF-UHFFFAOYSA-N
MW447.71 g/mol
LogP3.35
Rot. Bonds4

About 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopentylguanidine;hydroiodide

2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopentylguanidine;hydroiodide (PubChem CID 119147941) has the molecular formula C15H19ClIN5O and a molecular weight of 447.71 g/mol. Its IUPAC name is 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopentylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopentylguanidine;hydroiodide
PubChem CID119147941
Molecular FormulaC15H19ClIN5O
Molecular Weight447.71 g/mol
Exact Mass447.03
IUPAC Name2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopentylguanidine;hydroiodide
SMILESI.N/C(=N\Cc1nc(-c2cccc(Cl)c2)no1)NC1CCCC1
InChIInChI=1S/C15H18ClN5O.HI/c16-11-5-3-4-10(8-11)14-20-13(22-21-14)9-18-15(17)19-12-6-1-2-7-12;/h3-5,8,12H,1-2,6-7,9H2,(H3,17,18,19);1H
InChIKeyNRMJCQHHJQCZQF-UHFFFAOYSA-N
XLogP3.35
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.71
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[N'-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111814961
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopentyl-3-ethylguanidine
CID 111790966
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-cyclopropylpiperidine-4-carboxamide
CID 38155425
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111815004
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111791621
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-propylguanidine;hydroiodide
CID 111813793
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119923283
1-tert-butyl-2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine
CID 111813808
2-butyl-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydroiodide
CID 111588350
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346434
1-cyclohexyl-2-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine;hydroiodide
CID 111068995
(2S,5R)-5-(aminomethyl)-N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]oxolane-2-carboxamide
CID 120793902

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopentylguanidine;hydroiodide?
The IUPAC name of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopentylguanidine;hydroiodide (CID 119147941) is 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopentylguanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopentylguanidine;hydroiodide?
The canonical SMILES for 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopentylguanidine;hydroiodide is I.N/C(=N\Cc1nc(-c2cccc(Cl)c2)no1)NC1CCCC1.
What is the InChIKey of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopentylguanidine;hydroiodide?
The InChIKey is NRMJCQHHJQCZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O.HI/c16-11-5-3-4-10(8-11)14-20-13(22-21-14)9-18-15(17)19-12-6-1-2-7-12;/h3-5,8,12H,1-2,6-7,9H2,(H3,17,18,19);1H.
What are the key properties of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopentylguanidine;hydroiodide?
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopentylguanidine;hydroiodide has a molecular weight of 447.71 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopentylguanidine;hydroiodide is sourced from PubChem (CID 119147941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).