1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfinylethyl)-3-ethylguanidine;hydroiodide

C22H39IN4OS — CID 109457793

IUPAC1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfinylethyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCS(=O)C(C)(C)C)NC1CCN(Cc2ccccc2)C(C)C1.I
InChIInChI=1S/C22H38N4OS.HI/c1-6-23-21(24-13-15-28(27)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);1H
InChIKeyDLQCDDACLZVLGQ-UHFFFAOYSA-N
MW534.55 g/mol
LogP3.76
Rot. Bonds7

About 1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfinylethyl)-3-ethylguanidine;hydroiodide

1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfinylethyl)-3-ethylguanidine;hydroiodide (PubChem CID 109457793) has the molecular formula C22H39IN4OS and a molecular weight of 534.55 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfinylethyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfinylethyl)-3-ethylguanidine;hydroiodide
PubChem CID109457793
Molecular FormulaC22H39IN4OS
Molecular Weight534.55 g/mol
Exact Mass534.19
IUPAC Name1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfinylethyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCS(=O)C(C)(C)C)NC1CCN(Cc2ccccc2)C(C)C1.I
InChIInChI=1S/C22H38N4OS.HI/c1-6-23-21(24-13-15-28(27)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);1H
InChIKeyDLQCDDACLZVLGQ-UHFFFAOYSA-N
XLogP3.76
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.55
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfonylethyl)-3-ethylguanidine
CID 109458700
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-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 109457833
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-(2-methylpropyl)guanidine
CID 109458980
1-(1-benzyl-2-methylpiperidin-4-yl)-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 109459255
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine
CID 109458466
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine
CID 109457816
1-(1-benzyl-2-methylpiperidin-4-yl)-2-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethylguanidine;hydroiodide
CID 109457413
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine
CID 109459446
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 109459403
2-[[[(1-benzyl-2-methylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]-N-cyclohexylacetamide
CID 109458992

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfinylethyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfinylethyl)-3-ethylguanidine;hydroiodide (CID 109457793) is 1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfinylethyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfinylethyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfinylethyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CCS(=O)C(C)(C)C)NC1CCN(Cc2ccccc2)C(C)C1.I.
What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfinylethyl)-3-ethylguanidine;hydroiodide?
The InChIKey is DLQCDDACLZVLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4OS.HI/c1-6-23-21(24-13-15-28(27)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);1H.
What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfinylethyl)-3-ethylguanidine;hydroiodide?
1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfinylethyl)-3-ethylguanidine;hydroiodide has a molecular weight of 534.55 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-2-(2-tert-butylsulfinylethyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 109457793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).