1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methyl-3-propylguanidine

C12H24F2N4O2S — CID 119148642

IUPAC1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methyl-3-propylguanidine
SMILESCCCN/C(=N\C)NCC1CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C12H24F2N4O2S/c1-3-6-16-12(15-2)17-9-10-4-7-18(8-5-10)21(19,20)11(13)14/h10-11H,3-9H2,1-2H3,(H2,15,16,17)
InChIKeyGAUITCMRMVEEHX-UHFFFAOYSA-N
MW326.41 g/mol
LogP0.83
Rot. Bonds6

About 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methyl-3-propylguanidine

1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methyl-3-propylguanidine (PubChem CID 119148642) has the molecular formula C12H24F2N4O2S and a molecular weight of 326.41 g/mol. Its IUPAC name is 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methyl-3-propylguanidine.

Molecular Properties

Compound Name1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methyl-3-propylguanidine
PubChem CID119148642
Molecular FormulaC12H24F2N4O2S
Molecular Weight326.41 g/mol
Exact Mass326.16
IUPAC Name1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methyl-3-propylguanidine
SMILESCCCN/C(=N\C)NCC1CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C12H24F2N4O2S/c1-3-6-16-12(15-2)17-9-10-4-7-18(8-5-10)21(19,20)11(13)14/h10-11H,3-9H2,1-2H3,(H2,15,16,17)
InChIKeyGAUITCMRMVEEHX-UHFFFAOYSA-N
XLogP0.83
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methyl-3-propylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 119129581
2-[[N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 119148662
1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 119148644
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-pentylguanidine;hydroiodide
CID 111130277
1-hexyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111162003
4-acetyl-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 119160245
2-methyl-1-(2-methylsulfonylethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559255
1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 119151315
1-(3-ethoxypropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559239
(2R)-2-amino-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]propanamide
CID 119324850
1-(2-methoxyethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110940713
N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methoxyethanamine
CID 55258397

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methyl-3-propylguanidine?
The IUPAC name of 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methyl-3-propylguanidine (CID 119148642) is 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methyl-3-propylguanidine.
What is the SMILES notation for 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methyl-3-propylguanidine?
The canonical SMILES for 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methyl-3-propylguanidine is CCCN/C(=N\C)NCC1CCN(S(=O)(=O)C(F)F)CC1.
What is the InChIKey of 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methyl-3-propylguanidine?
The InChIKey is GAUITCMRMVEEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F2N4O2S/c1-3-6-16-12(15-2)17-9-10-4-7-18(8-5-10)21(19,20)11(13)14/h10-11H,3-9H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methyl-3-propylguanidine?
1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methyl-3-propylguanidine has a molecular weight of 326.41 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methyl-3-propylguanidine is sourced from PubChem (CID 119148642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).