1-(3-butoxypropyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine

C22H36N4O2 — CID 111238789

IUPAC1-(3-butoxypropyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
SMILESCCCCOCCCN/C(=N\C)NCc1ccc(C(=O)N2CCCCC2)cc1
InChIInChI=1S/C22H36N4O2/c1-3-4-16-28-17-8-13-24-22(23-2)25-18-19-9-11-20(12-10-19)21(27)26-14-6-5-7-15-26/h9-12H,3-8,13-18H2,1-2H3,(H2,23,24,25)
InChIKeyJTGRXKUBUCZGDO-UHFFFAOYSA-N
MW388.56 g/mol
LogP3.18
Rot. Bonds10

About 1-(3-butoxypropyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine

1-(3-butoxypropyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine (PubChem CID 111238789) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
PubChem CID111238789
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC Name1-(3-butoxypropyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
SMILESCCCCOCCCN/C(=N\C)NCc1ccc(C(=O)N2CCCCC2)cc1
InChIInChI=1S/C22H36N4O2/c1-3-4-16-28-17-8-13-24-22(23-2)25-18-19-9-11-20(12-10-19)21(27)26-14-6-5-7-15-26/h9-12H,3-8,13-18H2,1-2H3,(H2,23,24,25)
InChIKeyJTGRXKUBUCZGDO-UHFFFAOYSA-N
XLogP3.18
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111692892
4-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111239171
1-(2-cycloheptyloxyethyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111575344
2-methyl-1-(4-methylsulfanylbutyl)-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111626697
1-benzyl-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110953717
1-(2-butoxyethyl)-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411239
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111231046
2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471814
1,2-dimethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110918753
1-(2-ethylbutyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111891073
2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393978
4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111693121

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine (CID 111238789) is 1-(3-butoxypropyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-butoxypropyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine is CCCCOCCCN/C(=N\C)NCc1ccc(C(=O)N2CCCCC2)cc1.
What is the InChIKey of 1-(3-butoxypropyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The InChIKey is JTGRXKUBUCZGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-3-4-16-28-17-8-13-24-22(23-2)25-18-19-9-11-20(12-10-19)21(27)26-14-6-5-7-15-26/h9-12H,3-8,13-18H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-(3-butoxypropyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
1-(3-butoxypropyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine has a molecular weight of 388.56 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111238789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).