1-(2,5-dimethoxyphenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide

C17H26IN5O2 — CID 111068843

IUPAC1-(2,5-dimethoxyphenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/CCc2c(C)nn(C)c2C)c1.I
InChIInChI=1S/C17H25N5O2.HI/c1-11-14(12(2)22(3)21-11)8-9-19-17(18)20-15-10-13(23-4)6-7-16(15)24-5;/h6-7,10H,8-9H2,1-5H3,(H3,18,19,20);1H
InChIKeyVQXRRIQRRZJEHC-UHFFFAOYSA-N
MW459.33 g/mol
LogP2.64
Rot. Bonds6

About 1-(2,5-dimethoxyphenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide

1-(2,5-dimethoxyphenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111068843) has the molecular formula C17H26IN5O2 and a molecular weight of 459.33 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111068843
Molecular FormulaC17H26IN5O2
Molecular Weight459.33 g/mol
Exact Mass459.11
IUPAC Name1-(2,5-dimethoxyphenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/CCc2c(C)nn(C)c2C)c1.I
InChIInChI=1S/C17H25N5O2.HI/c1-11-14(12(2)22(3)21-11)8-9-19-17(18)20-15-10-13(23-4)6-7-16(15)24-5;/h6-7,10H,8-9H2,1-5H3,(H3,18,19,20);1H
InChIKeyVQXRRIQRRZJEHC-UHFFFAOYSA-N
XLogP2.64
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 52.64
H-Bond Donors ≤ 52
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-(2,5-dimethoxyphenyl)-2-[2-[ethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111085764
2-[2-(diethylamino)ethyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111022703
1-(2,5-dimethoxyphenyl)-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111806315
1-(2,5-dimethoxyphenyl)-2-(4-methylpentyl)guanidine;hydroiodide
CID 111054914
1-(2,5-dimethoxyphenyl)-2-(2-naphthalen-2-ylethyl)guanidine
CID 111069802
2-but-3-ynyl-1-(2,5-dimethoxyphenyl)guanidine
CID 119147803
1-(2,5-dimethoxyphenyl)-2-[3-(dimethylamino)propyl]guanidine
CID 111023903
1-(2,5-dimethoxyphenyl)-2-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111056693
1-(2,5-dimethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
CID 111097100
N-(2,4-dimethoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 17483732
1-(2,5-dimethoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 17283631
N-(2-amino-5-methoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 119421250

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111068843) is 1-(2,5-dimethoxyphenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is COc1ccc(OC)c(N/C(N)=N/CCc2c(C)nn(C)c2C)c1.I.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is VQXRRIQRRZJEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2.HI/c1-11-14(12(2)22(3)21-11)8-9-19-17(18)20-15-10-13(23-4)6-7-16(15)24-5;/h6-7,10H,8-9H2,1-5H3,(H3,18,19,20);1H.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
1-(2,5-dimethoxyphenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 459.33 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111068843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).