1-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide

C16H26IN3O — CID 111962696

IUPAC1-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOc1cc(C)cc(C)c1)NC1CC1C.I
InChIInChI=1S/C16H25N3O.HI/c1-11-7-12(2)9-14(8-11)20-6-5-18-16(17-4)19-15-10-13(15)3;/h7-9,13,15H,5-6,10H2,1-4H3,(H2,17,18,19);1H
InChIKeyDEYWOKHTYRJYHE-UHFFFAOYSA-N
MW403.31 g/mol
LogP2.87
Rot. Bonds5

About 1-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide

1-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide (PubChem CID 111962696) has the molecular formula C16H26IN3O and a molecular weight of 403.31 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
PubChem CID111962696
Molecular FormulaC16H26IN3O
Molecular Weight403.31 g/mol
Exact Mass403.11
IUPAC Name1-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCOc1cc(C)cc(C)c1)NC1CC1C.I
InChIInChI=1S/C16H25N3O.HI/c1-11-7-12(2)9-14(8-11)20-6-5-18-16(17-4)19-15-10-13(15)3;/h7-9,13,15H,5-6,10H2,1-4H3,(H2,17,18,19);1H
InChIKeyDEYWOKHTYRJYHE-UHFFFAOYSA-N
XLogP2.87
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-methyl-1-(2-methylcyclopropyl)-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111366816
1-[2-(3-methoxyphenoxy)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111961890
1-[2-(3,5-dimethylphenoxy)ethyl]-2,3-dimethylguanidine;hydroiodide
CID 110917591
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939214
2-methyl-1-(2-methylcyclopropyl)-3-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide
CID 111961612
ethyl 4-[[N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327589
tert-butyl N-[2-[[N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111883609
1-cyclopropyl-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 75532438
1-cyclopropyl-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110933580
cis-(1S,2R)-N-[3-[2-(3,5-dimethylphenoxy)ethylamino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
CID 94620545
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111693798
2-methyl-1-(2-methylcyclopropyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373074

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide (CID 111962696) is 1-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide is C/N=C(\NCCOc1cc(C)cc(C)c1)NC1CC1C.I.
What is the InChIKey of 1-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The InChIKey is DEYWOKHTYRJYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O.HI/c1-11-7-12(2)9-14(8-11)20-6-5-18-16(17-4)19-15-10-13(15)3;/h7-9,13,15H,5-6,10H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide?
1-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide has a molecular weight of 403.31 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenoxy)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide is sourced from PubChem (CID 111962696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).