1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide

C21H36IN5O2S — CID 109395423

IUPAC1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC1CCCN(c2ccccc2)C1.I
InChIInChI=1S/C21H35N5O2S.HI/c1-3-22-21(23-16-18-11-14-26(15-12-18)29(2,27)28)24-19-8-7-13-25(17-19)20-9-5-4-6-10-20;/h4-6,9-10,18-19H,3,7-8,11-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyLGUZYHBAFMZUOV-UHFFFAOYSA-N
MW549.52 g/mol
LogP2.50
Rot. Bonds6

About 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide

1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide (PubChem CID 109395423) has the molecular formula C21H36IN5O2S and a molecular weight of 549.52 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide
PubChem CID109395423
Molecular FormulaC21H36IN5O2S
Molecular Weight549.52 g/mol
Exact Mass549.16
IUPAC Name1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC1CCCN(c2ccccc2)C1.I
InChIInChI=1S/C21H35N5O2S.HI/c1-3-22-21(23-16-18-11-14-26(15-12-18)29(2,27)28)24-19-8-7-13-25(17-19)20-9-5-4-6-10-20;/h4-6,9-10,18-19H,3,7-8,11-17H2,1-2H3,(H2,22,23,24);1H
InChIKeyLGUZYHBAFMZUOV-UHFFFAOYSA-N
XLogP2.50
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.52
LogP ≤ 52.50
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 109395273
1-cyclopentyl-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110990936
1-cyclopentyl-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 110991739
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111190355
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-(1-phenylpiperidin-3-yl)guanidine
CID 111995287
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111189904
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909171
2-(cyclopropylmethyl)-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111923625
1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109395282
N-cyclohexyl-2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]acetamide;hydroiodide
CID 111909552
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910657
2-benzyl-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908886

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide (CID 109395423) is 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide is CCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC1CCCN(c2ccccc2)C1.I.
What is the InChIKey of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide?
The InChIKey is LGUZYHBAFMZUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2S.HI/c1-3-22-21(23-16-18-11-14-26(15-12-18)29(2,27)28)24-19-8-7-13-25(17-19)20-9-5-4-6-10-20;/h4-6,9-10,18-19H,3,7-8,11-17H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide?
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide has a molecular weight of 549.52 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 109395423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).