1-(cyclobutylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C19H31IN4 — CID 111036389

IUPAC1-(cyclobutylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCC1CCC1
InChIInChI=1S/C19H30N4.HI/c20-19(21-13-16-5-4-6-16)22-14-17-7-9-18(10-8-17)15-23-11-2-1-3-12-23;/h7-10,16H,1-6,11-15H2,(H3,20,21,22);1H
InChIKeyRJDKKOABWMLOKX-UHFFFAOYSA-N
MW442.39 g/mol
LogP3.49
Rot. Bonds6

About 1-(cyclobutylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-(cyclobutylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111036389) has the molecular formula C19H31IN4 and a molecular weight of 442.39 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111036389
Molecular FormulaC19H31IN4
Molecular Weight442.39 g/mol
Exact Mass442.16
IUPAC Name1-(cyclobutylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCC1CCC1
InChIInChI=1S/C19H30N4.HI/c20-19(21-13-16-5-4-6-16)22-14-17-7-9-18(10-8-17)15-23-11-2-1-3-12-23;/h7-10,16H,1-6,11-15H2,(H3,20,21,22);1H
InChIKeyRJDKKOABWMLOKX-UHFFFAOYSA-N
XLogP3.49
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 53.49
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-(cyclobutylmethyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047028
2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111036355
1-(cyclobutylmethyl)-2-[(4-fluorophenyl)methyl]guanidine
CID 111025727
1-(3-ethoxypropyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036373
1-butyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036349
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111087115
1-(cyclobutylmethyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 111816816
2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110893080
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(cyclobutylmethyl)guanidine
CID 111049228
1-(cyclobutylmethyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111068517
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111087122
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
CID 111089242

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclobutylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111036389) is 1-(cyclobutylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclobutylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is I.N/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCC1CCC1.
What is the InChIKey of 1-(cyclobutylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is RJDKKOABWMLOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4.HI/c20-19(21-13-16-5-4-6-16)22-14-17-7-9-18(10-8-17)15-23-11-2-1-3-12-23;/h7-10,16H,1-6,11-15H2,(H3,20,21,22);1H.
What are the key properties of 1-(cyclobutylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-(cyclobutylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 442.39 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111036389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).