1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide

C16H22IN3O3S — CID 111823940

IUPAC1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC(C)(O)c2ccsc2)cc1OC.I
InChIInChI=1S/C16H21N3O3S.HI/c1-16(20,11-6-7-23-9-11)10-18-15(17)19-12-4-5-13(21-2)14(8-12)22-3;/h4-9,20H,10H2,1-3H3,(H3,17,18,19);1H
InChIKeyHJAMPEDIAVWJOM-UHFFFAOYSA-N
MW463.34 g/mol
LogP3.02
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide

1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111823940) has the molecular formula C16H22IN3O3S and a molecular weight of 463.34 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID111823940
Molecular FormulaC16H22IN3O3S
Molecular Weight463.34 g/mol
Exact Mass463.04
IUPAC Name1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CC(C)(O)c2ccsc2)cc1OC.I
InChIInChI=1S/C16H21N3O3S.HI/c1-16(20,11-6-7-23-9-11)10-18-15(17)19-12-4-5-13(21-2)14(8-12)22-3;/h4-9,20H,10H2,1-3H3,(H3,17,18,19);1H
InChIKeyHJAMPEDIAVWJOM-UHFFFAOYSA-N
XLogP3.02
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.34
LogP ≤ 53.02
H-Bond Donors ≤ 53
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-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111823941
2-(2-hydroxy-2-thiophen-3-ylpropyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111823946
1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111814689
1-(3,4-dimethoxyphenyl)-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111062865
1-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]guanidine
CID 111805160
1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine
CID 111814690
2-(2-hydroxy-2-thiophen-3-ylpropyl)-1-propylguanidine
CID 111823975
2-[2-(4-chlorophenyl)-2-methylpropyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111073571
2-[(4-tert-butylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111045467
2-[2-(4-tert-butylphenoxy)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111032388
1-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800791
2-[2-(tert-butylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111803382

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111823940) is 1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/CC(C)(O)c2ccsc2)cc1OC.I.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is HJAMPEDIAVWJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S.HI/c1-16(20,11-6-7-23-9-11)10-18-15(17)19-12-4-5-13(21-2)14(8-12)22-3;/h4-9,20H,10H2,1-3H3,(H3,17,18,19);1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide?
1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 463.34 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111823940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).