1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide

C15H22IN5 — CID 111286656

IUPAC1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccn[nH]1)N(C)Cc1ccccc1C.I
InChIInChI=1S/C15H21N5.HI/c1-12-6-4-5-7-13(12)11-20(3)15(16-2)17-10-14-8-9-18-19-14;/h4-9H,10-11H2,1-3H3,(H,16,17)(H,18,19);1H
InChIKeyLTFLWXOAJRRNQN-UHFFFAOYSA-N
MW399.28 g/mol
LogP2.54
Rot. Bonds4

About 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide

1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (PubChem CID 111286656) has the molecular formula C15H22IN5 and a molecular weight of 399.28 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
PubChem CID111286656
Molecular FormulaC15H22IN5
Molecular Weight399.28 g/mol
Exact Mass399.09
IUPAC Name1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccn[nH]1)N(C)Cc1ccccc1C.I
InChIInChI=1S/C15H21N5.HI/c1-12-6-4-5-7-13(12)11-20(3)15(16-2)17-10-14-8-9-18-19-14;/h4-9H,10-11H2,1-3H3,(H,16,17)(H,18,19);1H
InChIKeyLTFLWXOAJRRNQN-UHFFFAOYSA-N
XLogP2.54
TPSA56.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)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-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111281239
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111285140
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111286943
1,2-dimethyl-1-(2-phenoxyethyl)-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111273217
3-[(6-methoxy-2-pyridinyl)methyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111287320
3-(4-ethoxybutyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111286892
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111286620
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111287421
3-(2-ethoxyethyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286859
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109402108
3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111286636
3-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111287028

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (CID 111286656) is 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccn[nH]1)N(C)Cc1ccccc1C.I.
What is the InChIKey of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The InChIKey is LTFLWXOAJRRNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5.HI/c1-12-6-4-5-7-13(12)11-20(3)15(16-2)17-10-14-8-9-18-19-14;/h4-9H,10-11H2,1-3H3,(H,16,17)(H,18,19);1H.
What are the key properties of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide has a molecular weight of 399.28 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111286656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).