1-ethyl-2-(3-methylsulfonylpropyl)-3-(2-piperidin-1-ylethyl)guanidine

C14H30N4O2S — CID 111415167

IUPAC1-ethyl-2-(3-methylsulfonylpropyl)-3-(2-piperidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CCCS(C)(=O)=O)NCCN1CCCCC1
InChIInChI=1S/C14H30N4O2S/c1-3-15-14(16-8-7-13-21(2,19)20)17-9-12-18-10-5-4-6-11-18/h3-13H2,1-2H3,(H2,15,16,17)
InChIKeyYZZDPWVARDDUTI-UHFFFAOYSA-N
MW318.49 g/mol
LogP0.46
Rot. Bonds8

About 1-ethyl-2-(3-methylsulfonylpropyl)-3-(2-piperidin-1-ylethyl)guanidine

1-ethyl-2-(3-methylsulfonylpropyl)-3-(2-piperidin-1-ylethyl)guanidine (PubChem CID 111415167) has the molecular formula C14H30N4O2S and a molecular weight of 318.49 g/mol. Its IUPAC name is 1-ethyl-2-(3-methylsulfonylpropyl)-3-(2-piperidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-(3-methylsulfonylpropyl)-3-(2-piperidin-1-ylethyl)guanidine
PubChem CID111415167
Molecular FormulaC14H30N4O2S
Molecular Weight318.49 g/mol
Exact Mass318.21
IUPAC Name1-ethyl-2-(3-methylsulfonylpropyl)-3-(2-piperidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CCCS(C)(=O)=O)NCCN1CCCCC1
InChIInChI=1S/C14H30N4O2S/c1-3-15-14(16-8-7-13-21(2,19)20)17-9-12-18-10-5-4-6-11-18/h3-13H2,1-2H3,(H2,15,16,17)
InChIKeyYZZDPWVARDDUTI-UHFFFAOYSA-N
XLogP0.46
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 50.46
H-Bond Donors ≤ 52
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-[3-(azepan-1-yl)propyl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111324983
1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111417055
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111325143
1-ethyl-3-(2-ethylsulfonylethyl)-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417330
methyl 3-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]propanoate
CID 111325366
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188192
2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415228
2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide
CID 111149811
2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfonyl)ethyl]-3-ethylguanidine
CID 111325516
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111324775
1-ethyl-2-[2-(4-methylpiperidin-1-yl)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415707
N,N-diethyl-3-[[N-ethyl-N'-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide
CID 111416899

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-methylsulfonylpropyl)-3-(2-piperidin-1-ylethyl)guanidine?
The IUPAC name of 1-ethyl-2-(3-methylsulfonylpropyl)-3-(2-piperidin-1-ylethyl)guanidine (CID 111415167) is 1-ethyl-2-(3-methylsulfonylpropyl)-3-(2-piperidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-(3-methylsulfonylpropyl)-3-(2-piperidin-1-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-(3-methylsulfonylpropyl)-3-(2-piperidin-1-ylethyl)guanidine is CCN/C(=N\CCCS(C)(=O)=O)NCCN1CCCCC1.
What is the InChIKey of 1-ethyl-2-(3-methylsulfonylpropyl)-3-(2-piperidin-1-ylethyl)guanidine?
The InChIKey is YZZDPWVARDDUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O2S/c1-3-15-14(16-8-7-13-21(2,19)20)17-9-12-18-10-5-4-6-11-18/h3-13H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-ethyl-2-(3-methylsulfonylpropyl)-3-(2-piperidin-1-ylethyl)guanidine?
1-ethyl-2-(3-methylsulfonylpropyl)-3-(2-piperidin-1-ylethyl)guanidine has a molecular weight of 318.49 g/mol, XLogP of 0.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-methylsulfonylpropyl)-3-(2-piperidin-1-ylethyl)guanidine is sourced from PubChem (CID 111415167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).