1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

C17H24ClIN4O — CID 111782130

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(CC)no1)NCCc1ccc(Cl)cc1.I
InChIInChI=1S/C17H23ClN4O.HI/c1-3-15-11-16(23-22-15)12-21-17(19-4-2)20-10-9-13-5-7-14(18)8-6-13;/h5-8,11H,3-4,9-10,12H2,1-2H3,(H2,19,20,21);1H
InChIKeyJWMXWIPHWKNGRE-UHFFFAOYSA-N
MW462.76 g/mol
LogP3.81
Rot. Bonds7

About 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide

1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111782130) has the molecular formula C17H24ClIN4O and a molecular weight of 462.76 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111782130
Molecular FormulaC17H24ClIN4O
Molecular Weight462.76 g/mol
Exact Mass462.07
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(CC)no1)NCCc1ccc(Cl)cc1.I
InChIInChI=1S/C17H23ClN4O.HI/c1-3-15-11-16(23-22-15)12-21-17(19-4-2)20-10-9-13-5-7-14(18)8-6-13;/h5-8,11H,3-4,9-10,12H2,1-2H3,(H2,19,20,21);1H
InChIKeyJWMXWIPHWKNGRE-UHFFFAOYSA-N
XLogP3.81
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.76
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586022
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111782393
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110938060
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111612145
1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111787655
1-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-propan-2-ylguanidine
CID 111780425
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111197152
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111196589
4-chloro-N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111675293
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111131475
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111197280
1-ethyl-3-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111787452

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide (CID 111782130) is 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(CC)no1)NCCc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is JWMXWIPHWKNGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O.HI/c1-3-15-11-16(23-22-15)12-21-17(19-4-2)20-10-9-13-5-7-14(18)8-6-13;/h5-8,11H,3-4,9-10,12H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide?
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 462.76 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(3-ethyl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111782130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).