2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide

C16H26IN3O — CID 136925431

IUPAC2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CCOc1cc(C)cc(C)c1)NCC.I
InChIInChI=1S/C16H25N3O.HI/c1-5-7-18-16(17-6-2)19-8-9-20-15-11-13(3)10-14(4)12-15;/h5,10-12H,1,6-9H2,2-4H3,(H2,17,18,19);1H
InChIKeyCSYHBWQHTVCVIS-UHFFFAOYSA-N
MW403.31 g/mol
LogP3.04
Rot. Bonds7

About 2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide

2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide (PubChem CID 136925431) has the molecular formula C16H26IN3O and a molecular weight of 403.31 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
PubChem CID136925431
Molecular FormulaC16H26IN3O
Molecular Weight403.31 g/mol
Exact Mass403.11
IUPAC Name2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/CCOc1cc(C)cc(C)c1)NCC.I
InChIInChI=1S/C16H25N3O.HI/c1-5-7-18-16(17-6-2)19-8-9-20-15-11-13(3)10-14(4)12-15;/h5,10-12H,1,6-9H2,2-4H3,(H2,17,18,19);1H
InChIKeyCSYHBWQHTVCVIS-UHFFFAOYSA-N
XLogP3.04
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 53.04
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-(3-methylphenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925801
1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136925495
1-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylguanidine
CID 110987756
1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 136922401
2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316249
2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136924566
2-(2-butoxyethyl)-1-ethyl-3-prop-2-enylguanidine
CID 136926090
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110979890
2-(3,3-dimethylbutyl)-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 136925989
2-[2-(3,5-dimethylphenoxy)ethyl]-1,1-diethylguanidine;hydroiodide
CID 111078524
1-ethyl-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982514
1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111699594

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide (CID 136925431) is 2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N/CCOc1cc(C)cc(C)c1)NCC.I.
What is the InChIKey of 2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is CSYHBWQHTVCVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O.HI/c1-5-7-18-16(17-6-2)19-8-9-20-15-11-13(3)10-14(4)12-15;/h5,10-12H,1,6-9H2,2-4H3,(H2,17,18,19);1H.
What are the key properties of 2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide?
2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 403.31 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylphenoxy)ethyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 136925431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).