1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfonylethyl)-3-ethylguanidine

C22H38N4O2S — CID 109458700

IUPAC1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfonylethyl)-3-ethylguanidine
SMILESCCN/C(=N\CCS(=O)(=O)C(C)(C)C)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C22H38N4O2S/c1-6-23-21(24-13-15-29(27,28)22(3,4)5)25-20-12-14-26(18(2)16-20)17-19-10-8-7-9-11-19/h7-11,18,20H,6,12-17H2,1-5H3,(H2,23,24,25)
InChIKeyLRPMGMGRAAQJHU-UHFFFAOYSA-N
MW422.64 g/mol
LogP2.81
Rot. Bonds7

About 1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfonylethyl)-3-ethylguanidine

1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfonylethyl)-3-ethylguanidine (PubChem CID 109458700) has the molecular formula C22H38N4O2S and a molecular weight of 422.64 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfonylethyl)-3-ethylguanidine.

Molecular Properties

Compound Name1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfonylethyl)-3-ethylguanidine
PubChem CID109458700
Molecular FormulaC22H38N4O2S
Molecular Weight422.64 g/mol
Exact Mass422.27
IUPAC Name1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfonylethyl)-3-ethylguanidine
SMILESCCN/C(=N\CCS(=O)(=O)C(C)(C)C)NC1CCN(Cc2ccccc2)C(C)C1
InChIInChI=1S/C22H38N4O2S/c1-6-23-21(24-13-15-29(27,28)22(3,4)5)25-20-12-14-26(18(2)16-20)17-19-10-8-7-9-11-19/h7-11,18,20H,6,12-17H2,1-5H3,(H2,23,24,25)
InChIKeyLRPMGMGRAAQJHU-UHFFFAOYSA-N
XLogP2.81
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.64
LogP ≤ 52.81
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

tert-butyl N-[2-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]ethyl]carbamate
CID 109459190
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine
CID 109459446
1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfinylethyl)-3-ethylguanidine;hydroiodide
CID 109457793
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(2-methylpropyl)guanidine
CID 109458980
N-benzyl-3-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]propanamide;hydroiodide
CID 109457513
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 109457833
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine
CID 109457816
1-(1-benzyl-2-methylpiperidin-4-yl)-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 109459255
2-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide
CID 109458992
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine
CID 109458466
N-[2-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-cyclopentylacetamide
CID 109457500
1-(1-benzyl-2-methylpiperidin-4-yl)-2-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethylguanidine;hydroiodide
CID 109457413

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfonylethyl)-3-ethylguanidine?
The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfonylethyl)-3-ethylguanidine (CID 109458700) is 1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfonylethyl)-3-ethylguanidine.
What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfonylethyl)-3-ethylguanidine?
The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfonylethyl)-3-ethylguanidine is CCN/C(=N\CCS(=O)(=O)C(C)(C)C)NC1CCN(Cc2ccccc2)C(C)C1.
What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfonylethyl)-3-ethylguanidine?
The InChIKey is LRPMGMGRAAQJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2S/c1-6-23-21(24-13-15-29(27,28)22(3,4)5)25-20-12-14-26(18(2)16-20)17-19-10-8-7-9-11-19/h7-11,18,20H,6,12-17H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfonylethyl)-3-ethylguanidine?
1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfonylethyl)-3-ethylguanidine has a molecular weight of 422.64 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfonylethyl)-3-ethylguanidine is sourced from PubChem (CID 109458700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).