2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine

C20H30N6O2S — CID 111905029

IUPAC2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESC/N=C(\NCCCn1cccn1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H30N6O2S/c1-21-20(22-11-5-13-25-14-6-12-24-25)23-17-18-7-9-19(10-8-18)29(27,28)26-15-3-2-4-16-26/h6-10,12,14H,2-5,11,13,15-17H2,1H3,(H2,21,22,23)
InChIKeyOYKDXURRUJQKDW-UHFFFAOYSA-N
MW418.57 g/mol
LogP1.81
Rot. Bonds8

About 2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine

2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111905029) has the molecular formula C20H30N6O2S and a molecular weight of 418.57 g/mol. Its IUPAC name is 2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
PubChem CID111905029
Molecular FormulaC20H30N6O2S
Molecular Weight418.57 g/mol
Exact Mass418.22
IUPAC Name2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESC/N=C(\NCCCn1cccn1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H30N6O2S/c1-21-20(22-11-5-13-25-14-6-12-24-25)23-17-18-7-9-19(10-8-18)29(27,28)26-15-3-2-4-16-26/h6-10,12,14H,2-5,11,13,15-17H2,1H3,(H2,21,22,23)
InChIKeyOYKDXURRUJQKDW-UHFFFAOYSA-N
XLogP1.81
TPSA91.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906539
2-methyl-1-pentyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111128773
1-hexyl-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111160954
1-(3-ethoxypropyl)-2-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111224303
2-methyl-1-(3-phenoxypropyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111418835
2-methyl-1-[(4-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111244602
1-benzyl-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110953045
2-methyl-1-(2-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111136326
1-(4-ethoxybutyl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111944058
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111413408
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111691872
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111371039

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine (CID 111905029) is 2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine is C/N=C(\NCCCn1cccn1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is OYKDXURRUJQKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2S/c1-21-20(22-11-5-13-25-14-6-12-24-25)23-17-18-7-9-19(10-8-18)29(27,28)26-15-3-2-4-16-26/h6-10,12,14H,2-5,11,13,15-17H2,1H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine?
2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 418.57 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111905029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).