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

C18H25ClIN5O — CID 111640445

IUPAC1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCc1nc(C)no1)NCC1(c2cccc(Cl)c2)CC1.I
InChIInChI=1S/C18H24ClN5O.HI/c1-13-23-16(25-24-13)7-4-10-21-17(20-2)22-12-18(8-9-18)14-5-3-6-15(19)11-14;/h3,5-6,11H,4,7-10,12H2,1-2H3,(H2,20,21,22);1H
InChIKeyVFAZYEZANWKBHW-UHFFFAOYSA-N
MW489.79 g/mol
LogP3.48
Rot. Bonds7

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

1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (PubChem CID 111640445) has the molecular formula C18H25ClIN5O and a molecular weight of 489.79 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
PubChem CID111640445
Molecular FormulaC18H25ClIN5O
Molecular Weight489.79 g/mol
Exact Mass489.08
IUPAC Name1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCc1nc(C)no1)NCC1(c2cccc(Cl)c2)CC1.I
InChIInChI=1S/C18H24ClN5O.HI/c1-13-23-16(25-24-13)7-4-10-21-17(20-2)22-12-18(8-9-18)14-5-3-6-15(19)11-14;/h3,5-6,11H,4,7-10,12H2,1-2H3,(H2,20,21,22);1H
InChIKeyVFAZYEZANWKBHW-UHFFFAOYSA-N
XLogP3.48
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.79
LogP ≤ 53.48
H-Bond Donors ≤ 52
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-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111981393
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111639061
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111640277
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 111640177
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111640148
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111640373
methyl 5-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111640483
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111197845
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111988222
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111640139
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111640486
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111640274

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (CID 111640445) is 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is C/N=C(\NCCCc1nc(C)no1)NCC1(c2cccc(Cl)c2)CC1.I.
What is the InChIKey of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The InChIKey is VFAZYEZANWKBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O.HI/c1-13-23-16(25-24-13)7-4-10-21-17(20-2)22-12-18(8-9-18)14-5-3-6-15(19)11-14;/h3,5-6,11H,4,7-10,12H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide has a molecular weight of 489.79 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111640445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).