2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide

C15H24IN3O3 — CID 111066682

IUPAC2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/Cc1ccc(OCCO)c(OC)c1.I
InChIInChI=1S/C15H23N3O3.HI/c1-11(2)9-17-15(16)18-10-12-4-5-13(21-7-6-19)14(8-12)20-3;/h4-5,8,19H,1,6-7,9-10H2,2-3H3,(H3,16,17,18);1H
InChIKeyLVEPCGPIJQSFOH-UHFFFAOYSA-N
MW421.28 g/mol
LogP1.66
Rot. Bonds8

About 2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide

2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide (PubChem CID 111066682) has the molecular formula C15H24IN3O3 and a molecular weight of 421.28 g/mol. Its IUPAC name is 2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
PubChem CID111066682
Molecular FormulaC15H24IN3O3
Molecular Weight421.28 g/mol
Exact Mass421.09
IUPAC Name2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/Cc1ccc(OCCO)c(OC)c1.I
InChIInChI=1S/C15H23N3O3.HI/c1-11(2)9-17-15(16)18-10-12-4-5-13(21-7-6-19)14(8-12)20-3;/h4-5,8,19H,1,6-7,9-10H2,2-3H3,(H3,16,17,18);1H
InChIKeyLVEPCGPIJQSFOH-UHFFFAOYSA-N
XLogP1.66
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111049697
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111051789
2-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 111048148
1-tert-butyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
CID 111066639
2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111066621
1-(3,4-dimethylphenyl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
CID 111066641
1-(3-ethylphenyl)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide
CID 111066654
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-ethoxyethyl)guanidine;hydroiodide
CID 111045553
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide
CID 111084988
2-[(3-methoxy-4-propoxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111049649
2-[(6-methoxy-3-pyridinyl)methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111038772
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine
CID 111084989

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide (CID 111066682) is 2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide is C=C(C)CN/C(N)=N/Cc1ccc(OCCO)c(OC)c1.I.
What is the InChIKey of 2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
The InChIKey is LVEPCGPIJQSFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3.HI/c1-11(2)9-17-15(16)18-10-12-4-5-13(21-7-6-19)14(8-12)20-3;/h4-5,8,19H,1,6-7,9-10H2,2-3H3,(H3,16,17,18);1H.
What are the key properties of 2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide?
2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide has a molecular weight of 421.28 g/mol, XLogP of 1.66, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide is sourced from PubChem (CID 111066682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).