2-benzyl-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C15H22IN5 — CID 110953727

IUPAC2-benzyl-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCc1ccnn1C.I
InChIInChI=1S/C15H21N5.HI/c1-3-16-15(17-11-13-7-5-4-6-8-13)18-12-14-9-10-19-20(14)2;/h4-10H,3,11-12H2,1-2H3,(H2,16,17,18);1H
InChIKeyFVYOCAFRADHNRQ-UHFFFAOYSA-N
MW399.28 g/mol
LogP2.29
Rot. Bonds5

About 2-benzyl-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

2-benzyl-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 110953727) has the molecular formula C15H22IN5 and a molecular weight of 399.28 g/mol. Its IUPAC name is 2-benzyl-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID110953727
Molecular FormulaC15H22IN5
Molecular Weight399.28 g/mol
Exact Mass399.09
IUPAC Name2-benzyl-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCc1ccnn1C.I
InChIInChI=1S/C15H21N5.HI/c1-3-16-15(17-11-13-7-5-4-6-8-13)18-12-14-9-10-19-20(14)2;/h4-10H,3,11-12H2,1-2H3,(H2,16,17,18);1H
InChIKeyFVYOCAFRADHNRQ-UHFFFAOYSA-N
XLogP2.29
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 52.29
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'}

Analyze 2-benzyl-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]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-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111954905
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111173902
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954658
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955974
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(2-phenoxyphenyl)methyl]guanidine
CID 111954635
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111845532
N-[3-[[[ethylamino-[(2-methylpyrazol-3-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111955606
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111846809
1-ethyl-2-(1H-indol-2-ylmethyl)-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954576
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111955259
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954399

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-benzyl-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 110953727) is 2-benzyl-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-benzyl-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1)NCc1ccnn1C.I.
What is the InChIKey of 2-benzyl-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is FVYOCAFRADHNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5.HI/c1-3-16-15(17-11-13-7-5-4-6-8-13)18-12-14-9-10-19-20(14)2;/h4-10H,3,11-12H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 2-benzyl-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
2-benzyl-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 399.28 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110953727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).