1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide

C16H22Cl2IN5O — CID 111306230

IUPAC1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCc1nc(C)no1)N(C)Cc1ccc(Cl)c(Cl)c1.I
InChIInChI=1S/C16H21Cl2N5O.HI/c1-11-21-15(24-22-11)5-4-8-20-16(19-2)23(3)10-12-6-7-13(17)14(18)9-12;/h6-7,9H,4-5,8,10H2,1-3H3,(H,19,20);1H
InChIKeyGHNVSOZKWRAUOJ-UHFFFAOYSA-N
MW498.20 g/mol
LogP3.94
Rot. Bonds6

About 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide

1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (PubChem CID 111306230) has the molecular formula C16H22Cl2IN5O and a molecular weight of 498.20 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
PubChem CID111306230
Molecular FormulaC16H22Cl2IN5O
Molecular Weight498.20 g/mol
Exact Mass497.02
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCc1nc(C)no1)N(C)Cc1ccc(Cl)c(Cl)c1.I
InChIInChI=1S/C16H21Cl2N5O.HI/c1-11-21-15(24-22-11)5-4-8-20-16(19-2)23(3)10-12-6-7-13(17)14(18)9-12;/h6-7,9H,4-5,8,10H2,1-3H3,(H,19,20);1H
InChIKeyGHNVSOZKWRAUOJ-UHFFFAOYSA-N
XLogP3.94
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.20
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111305531
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111306069
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111307247
1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111306047
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111285722
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111275128
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111288872
1-[(3,4-dichlorophenyl)methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 111306199
1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111289186
1-[(3,4-dichlorophenyl)methyl]-3-(4-ethoxybutyl)-1,2-dimethylguanidine
CID 111306173
methyl 3-[[N-[(3,4-dichlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111306184
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111306058

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (CID 111306230) is 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is C/N=C(\NCCCc1nc(C)no1)N(C)Cc1ccc(Cl)c(Cl)c1.I.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The InChIKey is GHNVSOZKWRAUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N5O.HI/c1-11-21-15(24-22-11)5-4-8-20-16(19-2)23(3)10-12-6-7-13(17)14(18)9-12;/h6-7,9H,4-5,8,10H2,1-3H3,(H,19,20);1H.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide has a molecular weight of 498.20 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111306230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).