1-ethyl-2-(2-methylsulfonylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C14H30N4O2S — CID 111316870

IUPAC1-ethyl-2-(2-methylsulfonylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\CCS(C)(=O)=O)NC1CCN(C(C)C)CC1
InChIInChI=1S/C14H30N4O2S/c1-5-15-14(16-8-11-21(4,19)20)17-13-6-9-18(10-7-13)12(2)3/h12-13H,5-11H2,1-4H3,(H2,15,16,17)
InChIKeyRLEZXTREFMSSRP-UHFFFAOYSA-N
MW318.49 g/mol
LogP0.46
Rot. Bonds6

About 1-ethyl-2-(2-methylsulfonylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine

1-ethyl-2-(2-methylsulfonylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111316870) has the molecular formula C14H30N4O2S and a molecular weight of 318.49 g/mol. Its IUPAC name is 1-ethyl-2-(2-methylsulfonylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-methylsulfonylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111316870
Molecular FormulaC14H30N4O2S
Molecular Weight318.49 g/mol
Exact Mass318.21
IUPAC Name1-ethyl-2-(2-methylsulfonylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\CCS(C)(=O)=O)NC1CCN(C(C)C)CC1
InChIInChI=1S/C14H30N4O2S/c1-5-15-14(16-8-11-21(4,19)20)17-13-6-9-18(10-7-13)12(2)3/h12-13H,5-11H2,1-4H3,(H2,15,16,17)
InChIKeyRLEZXTREFMSSRP-UHFFFAOYSA-N
XLogP0.46
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-(2-ethylsulfonylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318278
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-propylguanidine
CID 111318542
1-ethyl-2-(2-methylsulfanylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319264
N-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]acetamide;hydroiodide
CID 111318903
methyl 5-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]pentanoate
CID 111316336
1-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317344
2-(2-ethoxyethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318357
2-(2-tert-butylsulfinylethyl)-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111830390
3-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111318283
1-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317343
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-prop-2-enylguanidine
CID 111316428
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-methylsulfonylethyl)guanidine
CID 111529771

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methylsulfonylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 1-ethyl-2-(2-methylsulfonylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111316870) is 1-ethyl-2-(2-methylsulfonylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-(2-methylsulfonylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-ethyl-2-(2-methylsulfonylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine is CCN/C(=N\CCS(C)(=O)=O)NC1CCN(C(C)C)CC1.
What is the InChIKey of 1-ethyl-2-(2-methylsulfonylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is RLEZXTREFMSSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O2S/c1-5-15-14(16-8-11-21(4,19)20)17-13-6-9-18(10-7-13)12(2)3/h12-13H,5-11H2,1-4H3,(H2,15,16,17).
What are the key properties of 1-ethyl-2-(2-methylsulfonylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
1-ethyl-2-(2-methylsulfonylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 318.49 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methylsulfonylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111316870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).