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

C15H22IN5 — CID 111066854

IUPAC1-(3,5-dimethylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CCc2cnn(C)c2)c1.I
InChIInChI=1S/C15H21N5.HI/c1-11-6-12(2)8-14(7-11)19-15(16)17-5-4-13-9-18-20(3)10-13;/h6-10H,4-5H2,1-3H3,(H3,16,17,19);1H
InChIKeyCDNSXWJUAMSICA-UHFFFAOYSA-N
MW399.28 g/mol
LogP2.62
Rot. Bonds4

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

1-(3,5-dimethylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111066854) has the molecular formula C15H22IN5 and a molecular weight of 399.28 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111066854
Molecular FormulaC15H22IN5
Molecular Weight399.28 g/mol
Exact Mass399.09
IUPAC Name1-(3,5-dimethylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CCc2cnn(C)c2)c1.I
InChIInChI=1S/C15H21N5.HI/c1-11-6-12(2)8-14(7-11)19-15(16)17-5-4-13-9-18-20(3)10-13;/h6-10H,4-5H2,1-3H3,(H3,16,17,19);1H
InChIKeyCDNSXWJUAMSICA-UHFFFAOYSA-N
XLogP2.62
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-methylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111066872
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
2-[2-(1-methylpyrazol-4-yl)ethyl]-1-(3-phenoxyphenyl)guanidine
CID 111599072
2-[2-(1-methylpyrazol-4-yl)ethyl]-1-pyridin-2-ylguanidine;hydroiodide
CID 119119227
1-(3-methylphenyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111081414
1-(3,4-dimethoxyphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111098494
2-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylphenyl)guanidine
CID 111024765
1-(6-methylheptan-2-yl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111066866
2-[2-(azepan-1-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111056993
1-(2,6-diethylphenyl)-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111098480
1-(4-methylphenyl)-2-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111039969

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide (CID 111066854) is 1-(3,5-dimethylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide is Cc1cc(C)cc(N/C(N)=N/CCc2cnn(C)c2)c1.I.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is CDNSXWJUAMSICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5.HI/c1-11-6-12(2)8-14(7-11)19-15(16)17-5-4-13-9-18-20(3)10-13;/h6-10H,4-5H2,1-3H3,(H3,16,17,19);1H.
What are the key properties of 1-(3,5-dimethylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide?
1-(3,5-dimethylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 399.28 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111066854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).