1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethylguanidine;hydroiodide

C17H23Cl2IN4O — CID 119132129

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)noc1C)NC(C)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C17H22Cl2N4O.HI/c1-5-20-17(21-9-15-11(3)23-24-12(15)4)22-10(2)14-7-6-13(18)8-16(14)19;/h6-8,10H,5,9H2,1-4H3,(H2,20,21,22);1H
InChIKeyCVPNBOBWFALUHP-UHFFFAOYSA-N
MW497.21 g/mol
LogP5.03
Rot. Bonds5

About 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethylguanidine;hydroiodide

1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 119132129) has the molecular formula C17H23Cl2IN4O and a molecular weight of 497.21 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID119132129
Molecular FormulaC17H23Cl2IN4O
Molecular Weight497.21 g/mol
Exact Mass496.03
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)noc1C)NC(C)c1ccc(Cl)cc1Cl.I
InChIInChI=1S/C17H22Cl2N4O.HI/c1-5-20-17(21-9-15-11(3)23-24-12(15)4)22-10(2)14-7-6-13(18)8-16(14)19;/h6-8,10H,5,9H2,1-4H3,(H2,20,21,22);1H
InChIKeyCVPNBOBWFALUHP-UHFFFAOYSA-N
XLogP5.03
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.21
LogP ≤ 55.03
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-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111310404
1-[1-(2,4-dichlorophenyl)ethyl]-2,3-diethylguanidine;hydroiodide
CID 111310127
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine
CID 119116766
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111310733
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109392191
1-[1-(2,4-dichlorophenyl)ethyl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111310291
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111310731
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111310213
1-[1-(2,4-dichlorophenyl)ethyl]-3-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111310536
2-[[[1-(2,4-dichlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide;hydroiodide
CID 111310625
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111814197
1-[1-(4-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 75512847

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethylguanidine;hydroiodide (CID 119132129) is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1c(C)noc1C)NC(C)c1ccc(Cl)cc1Cl.I.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is CVPNBOBWFALUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N4O.HI/c1-5-20-17(21-9-15-11(3)23-24-12(15)4)22-10(2)14-7-6-13(18)8-16(14)19;/h6-8,10H,5,9H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethylguanidine;hydroiodide?
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 497.21 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 119132129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).