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

C15H21ClIN5O2 — CID 75420952

IUPAC1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C)no1)N(C)CCOc1ccc(Cl)cc1.I
InChIInChI=1S/C15H20ClN5O2.HI/c1-11-19-14(23-20-11)10-18-15(17-2)21(3)8-9-22-13-6-4-12(16)5-7-13;/h4-7H,8-10H2,1-3H3,(H,17,18);1H
InChIKeySQRVCIADOFHOCQ-UHFFFAOYSA-N
MW465.72 g/mol
LogP2.74
Rot. Bonds6

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

1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 75420952) has the molecular formula C15H21ClIN5O2 and a molecular weight of 465.72 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID75420952
Molecular FormulaC15H21ClIN5O2
Molecular Weight465.72 g/mol
Exact Mass465.04
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C)no1)N(C)CCOc1ccc(Cl)cc1.I
InChIInChI=1S/C15H20ClN5O2.HI/c1-11-19-14(23-20-11)10-18-15(17-2)21(3)8-9-22-13-6-4-12(16)5-7-13;/h4-7H,8-10H2,1-3H3,(H,17,18);1H
InChIKeySQRVCIADOFHOCQ-UHFFFAOYSA-N
XLogP2.74
TPSA75.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.72
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111308502
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-prop-2-enylguanidine;hydroiodide
CID 111308273
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 75468563
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111308116
1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111289186
1-[2-(4-chlorophenoxy)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-1,2-dimethylguanidine
CID 111308154
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111308270
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111308178
4-[[[N-[2-(4-chlorophenoxy)ethyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111308175
1-[2-(4-chlorophenoxy)ethyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 111308272
1-[2-(4-chlorophenoxy)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-1,2-dimethylguanidine
CID 111308552
1-[2-(4-chlorophenoxy)ethyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111308579

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide (CID 75420952) is 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1nc(C)no1)N(C)CCOc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is SQRVCIADOFHOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5O2.HI/c1-11-19-14(23-20-11)10-18-15(17-2)21(3)8-9-22-13-6-4-12(16)5-7-13;/h4-7H,8-10H2,1-3H3,(H,17,18);1H.
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 465.72 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-1,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 75420952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).