1-benzyl-3-[(2-chlorophenyl)methyl]-2-methylguanidine;hydroiodide

C16H19ClIN3 — CID 110953529

IUPAC1-benzyl-3-[(2-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1)NCc1ccccc1Cl.I
InChIInChI=1S/C16H18ClN3.HI/c1-18-16(19-11-13-7-3-2-4-8-13)20-12-14-9-5-6-10-15(14)17;/h2-10H,11-12H2,1H3,(H2,18,19,20);1H
InChIKeyKQIYJQUSZLFBRB-UHFFFAOYSA-N
MW415.71 g/mol
LogP3.82
Rot. Bonds4

About 1-benzyl-3-[(2-chlorophenyl)methyl]-2-methylguanidine;hydroiodide

1-benzyl-3-[(2-chlorophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 110953529) has the molecular formula C16H19ClIN3 and a molecular weight of 415.71 g/mol. Its IUPAC name is 1-benzyl-3-[(2-chlorophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3-[(2-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID110953529
Molecular FormulaC16H19ClIN3
Molecular Weight415.71 g/mol
Exact Mass415.03
IUPAC Name1-benzyl-3-[(2-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1)NCc1ccccc1Cl.I
InChIInChI=1S/C16H18ClN3.HI/c1-18-16(19-11-13-7-3-2-4-8-13)20-12-14-9-5-6-10-15(14)17;/h2-10H,11-12H2,1H3,(H2,18,19,20);1H
InChIKeyKQIYJQUSZLFBRB-UHFFFAOYSA-N
XLogP3.82
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.71
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-chlorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135298
N-benzyl-3-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111175520
1-[(2-chlorophenyl)methyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111174962
1-[(2-chlorophenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111175114
1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111964300
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111174467
1-[(2-chlorophenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111175183
1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111173878
1-[(2-chlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111175564
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111174630
1-[(2-chlorophenyl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111175620
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111174015

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(2-chlorophenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-benzyl-3-[(2-chlorophenyl)methyl]-2-methylguanidine;hydroiodide (CID 110953529) is 1-benzyl-3-[(2-chlorophenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-3-[(2-chlorophenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-benzyl-3-[(2-chlorophenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccccc1)NCc1ccccc1Cl.I.
What is the InChIKey of 1-benzyl-3-[(2-chlorophenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is KQIYJQUSZLFBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3.HI/c1-18-16(19-11-13-7-3-2-4-8-13)20-12-14-9-5-6-10-15(14)17;/h2-10H,11-12H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-benzyl-3-[(2-chlorophenyl)methyl]-2-methylguanidine;hydroiodide?
1-benzyl-3-[(2-chlorophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 415.71 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(2-chlorophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110953529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).