1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine

C13H29N5O2S — CID 111416367

IUPAC1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
SMILESCCS(=O)(=O)NCCN/C(=N\C)NCCN1CCCCC1
InChIInChI=1S/C13H29N5O2S/c1-3-21(19,20)17-8-7-15-13(14-2)16-9-12-18-10-5-4-6-11-18/h17H,3-12H2,1-2H3,(H2,14,15,16)
InChIKeyPDHYOACTQMHXGV-UHFFFAOYSA-N
MW319.48 g/mol
LogP-0.42
Rot. Bonds8

About 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine

1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine (PubChem CID 111416367) has the molecular formula C13H29N5O2S and a molecular weight of 319.48 g/mol. Its IUPAC name is 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
PubChem CID111416367
Molecular FormulaC13H29N5O2S
Molecular Weight319.48 g/mol
Exact Mass319.20
IUPAC Name1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
SMILESCCS(=O)(=O)NCCN/C(=N\C)NCCN1CCCCC1
InChIInChI=1S/C13H29N5O2S/c1-3-21(19,20)17-8-7-15-13(14-2)16-9-12-18-10-5-4-6-11-18/h17H,3-12H2,1-2H3,(H2,14,15,16)
InChIKeyPDHYOACTQMHXGV-UHFFFAOYSA-N
XLogP-0.42
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.48
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-ethylsulfonylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416549
1-ethyl-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415942
1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111417055
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416173
1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111568032
2-methyl-1-(2-piperidin-1-ylethyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833647
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111787580
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111415817
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111415007
1-[2-(azepan-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939744
3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111416418
1-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416482

Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
The IUPAC name of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine (CID 111416367) is 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
The canonical SMILES for 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine is CCS(=O)(=O)NCCN/C(=N\C)NCCN1CCCCC1.
What is the InChIKey of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
The InChIKey is PDHYOACTQMHXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N5O2S/c1-3-21(19,20)17-8-7-15-13(14-2)16-9-12-18-10-5-4-6-11-18/h17H,3-12H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine?
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine has a molecular weight of 319.48 g/mol, XLogP of -0.42, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine is sourced from PubChem (CID 111416367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).