1-(3,4-dimethoxyphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide

C16H24IN5O2 — CID 111098494

IUPAC1-(3,4-dimethoxyphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCCc2cnn(C)c2)cc1OC.I
InChIInChI=1S/C16H23N5O2.HI/c1-21-11-12(10-19-21)5-4-8-18-16(17)20-13-6-7-14(22-2)15(9-13)23-3;/h6-7,9-11H,4-5,8H2,1-3H3,(H3,17,18,20);1H
InChIKeyZOESNXDCRJRIEL-UHFFFAOYSA-N
MW445.31 g/mol
LogP2.41
Rot. Bonds7

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

1-(3,4-dimethoxyphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111098494) has the molecular formula C16H24IN5O2 and a molecular weight of 445.31 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
PubChem CID111098494
Molecular FormulaC16H24IN5O2
Molecular Weight445.31 g/mol
Exact Mass445.10
IUPAC Name1-(3,4-dimethoxyphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/CCCc2cnn(C)c2)cc1OC.I
InChIInChI=1S/C16H23N5O2.HI/c1-21-11-12(10-19-21)5-4-8-18-16(17)20-13-6-7-14(22-2)15(9-13)23-3;/h6-7,9-11H,4-5,8H2,1-3H3,(H3,17,18,20);1H
InChIKeyZOESNXDCRJRIEL-UHFFFAOYSA-N
XLogP2.41
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 1-(3,4-dimethoxyphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dimethoxyphenyl)-2-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111809179
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111098520
1-(4-methylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111066872
1-(2,6-diethylphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111098480
1-(4-methylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111066873
2-[2-(1-methylpyrazol-4-yl)ethyl]-1-phenylguanidine;hydroiodide
CID 110916157
1-(3,5-dimethylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111066854
1-(3,4-dimethoxyphenyl)-2-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111091659
1-(3,4-dimethoxyphenyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111802498
1-(3-chloro-4-methoxyphenyl)-2-[3-(4-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111075928
1-(2,5-dimethoxyphenyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 119120385
2-[2-(1-methylpyrazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine
CID 111599072

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (CID 111098494) is 1-(3,4-dimethoxyphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCCc2cnn(C)c2)cc1OC.I.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
The InChIKey is ZOESNXDCRJRIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2.HI/c1-21-11-12(10-19-21)5-4-8-18-16(17)20-13-6-7-14(22-2)15(9-13)23-3;/h6-7,9-11H,4-5,8H2,1-3H3,(H3,17,18,20);1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?
1-(3,4-dimethoxyphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 445.31 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111098494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).