1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine

C20H32N4O3S — CID 109385275

IUPAC1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccccc1S(=O)(=O)N1CCCCC1)N(C)CC1CCOC1
InChIInChI=1S/C20H32N4O3S/c1-21-20(23(2)15-17-10-13-27-16-17)22-14-18-8-4-5-9-19(18)28(25,26)24-11-6-3-7-12-24/h4-5,8-9,17H,3,6-7,10-16H2,1-2H3,(H,21,22)
InChIKeyPFCXKWZUUAQPMQ-UHFFFAOYSA-N
MW408.57 g/mol
LogP1.90
Rot. Bonds6

About 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine

1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine (PubChem CID 109385275) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine
PubChem CID109385275
Molecular FormulaC20H32N4O3S
Molecular Weight408.57 g/mol
Exact Mass408.22
IUPAC Name1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccccc1S(=O)(=O)N1CCCCC1)N(C)CC1CCOC1
InChIInChI=1S/C20H32N4O3S/c1-21-20(23(2)15-17-10-13-27-16-17)22-14-18-8-4-5-9-19(18)28(25,26)24-11-6-3-7-12-24/h4-5,8-9,17H,3,6-7,10-16H2,1-2H3,(H,21,22)
InChIKeyPFCXKWZUUAQPMQ-UHFFFAOYSA-N
XLogP1.90
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383944
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109381635
3-[[2-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383861
3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383169
3-[(2,3-dimethoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383088
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 109385253
2-chloro-N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109383097
3-[(1-cyclopentylpyrazol-3-yl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385795
2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine
CID 111123793
1-benzyl-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110952470
N-[4-[[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 109386551
3-[(2-hydroxy-5-methoxyphenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383777

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
The IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine (CID 109385275) is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine is C/N=C(/NCc1ccccc1S(=O)(=O)N1CCCCC1)N(C)CC1CCOC1.
What is the InChIKey of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
The InChIKey is PFCXKWZUUAQPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3S/c1-21-20(23(2)15-17-10-13-27-16-17)22-14-18-8-4-5-9-19(18)28(25,26)24-11-6-3-7-12-24/h4-5,8-9,17H,3,6-7,10-16H2,1-2H3,(H,21,22).
What are the key properties of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine has a molecular weight of 408.57 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine is sourced from PubChem (CID 109385275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).