1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

C17H28IN3O3 — CID 111041844

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CCC2CCCO2)cc1OC.I
InChIInChI=1S/C17H27N3O3.HI/c1-21-15-6-5-13(12-16(15)22-2)7-9-19-17(18)20-10-8-14-4-3-11-23-14;/h5-6,12,14H,3-4,7-11H2,1-2H3,(H3,18,19,20);1H
InChIKeyNHWOZXKXXZQKGI-UHFFFAOYSA-N
MW449.33 g/mol
LogP2.34
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111041844) has the molecular formula C17H28IN3O3 and a molecular weight of 449.33 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111041844
Molecular FormulaC17H28IN3O3
Molecular Weight449.33 g/mol
Exact Mass449.12
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CCC2CCCO2)cc1OC.I
InChIInChI=1S/C17H27N3O3.HI/c1-21-15-6-5-13(12-16(15)22-2)7-9-19-17(18)20-10-8-14-4-3-11-23-14;/h5-6,12,14H,3-4,7-11H2,1-2H3,(H3,18,19,20);1H
InChIKeyNHWOZXKXXZQKGI-UHFFFAOYSA-N
XLogP2.34
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 52.34
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
CID 110018774
2-(3-cyclopropylpropyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111816678
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111588634
2-(cyclobutylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111025158
1-(3-chloro-4-methoxyphenyl)-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111041882
2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111099163
2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111023163
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111026113
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059760
N-[(3,4-dimethoxyphenyl)methyl]-3-(oxolan-2-yl)propan-1-amine
CID 65163453
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111056848
4-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111066112

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (CID 111041844) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is COc1ccc(CCN/C(N)=N/CCC2CCCO2)cc1OC.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is NHWOZXKXXZQKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3.HI/c1-21-15-6-5-13(12-16(15)22-2)7-9-19-17(18)20-10-8-14-4-3-11-23-14;/h5-6,12,14H,3-4,7-11H2,1-2H3,(H3,18,19,20);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 449.33 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111041844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).