1-benzyl-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

C22H29IN4O — CID 110953717

IUPAC1-benzyl-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1)NCc1ccc(C(=O)N2CCCCC2)cc1.I
InChIInChI=1S/C22H28N4O.HI/c1-23-22(24-16-18-8-4-2-5-9-18)25-17-19-10-12-20(13-11-19)21(27)26-14-6-3-7-15-26;/h2,4-5,8-13H,3,6-7,14-17H2,1H3,(H2,23,24,25);1H
InChIKeyXPHMCGYVIUBURR-UHFFFAOYSA-N
MW492.41 g/mol
LogP3.80
Rot. Bonds5

About 1-benzyl-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

1-benzyl-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110953717) has the molecular formula C22H29IN4O and a molecular weight of 492.41 g/mol. Its IUPAC name is 1-benzyl-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID110953717
Molecular FormulaC22H29IN4O
Molecular Weight492.41 g/mol
Exact Mass492.14
IUPAC Name1-benzyl-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1)NCc1ccc(C(=O)N2CCCCC2)cc1.I
InChIInChI=1S/C22H28N4O.HI/c1-23-22(24-16-18-8-4-2-5-9-18)25-17-19-10-12-20(13-11-19)21(27)26-14-6-3-7-15-26;/h2,4-5,8-13H,3,6-7,14-17H2,1H3,(H2,23,24,25);1H
InChIKeyXPHMCGYVIUBURR-UHFFFAOYSA-N
XLogP3.80
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 53.80
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'}

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Related Compounds

1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111231046
1,2-dimethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110918753
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111948102
2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393978
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111358083
2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471814
2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257409
1-(2-ethylbutyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111891073
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111844564
2-methyl-1-(4-methylsulfanylbutyl)-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111626697
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111954428
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111844565

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-benzyl-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (CID 110953717) is 1-benzyl-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-benzyl-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccccc1)NCc1ccc(C(=O)N2CCCCC2)cc1.I.
What is the InChIKey of 1-benzyl-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is XPHMCGYVIUBURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O.HI/c1-23-22(24-16-18-8-4-2-5-9-18)25-17-19-10-12-20(13-11-19)21(27)26-14-6-3-7-15-26;/h2,4-5,8-13H,3,6-7,14-17H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-benzyl-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
1-benzyl-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 492.41 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110953717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).