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

C19H38IN5O2S — CID 109394139

IUPAC1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CCN(S(C)(=O)=O)CC1)NC1CCN(C2CCCC2)CC1.I
InChIInChI=1S/C19H37N5O2S.HI/c1-20-19(21-15-16-7-13-24(14-8-16)27(2,25)26)22-17-9-11-23(12-10-17)18-5-3-4-6-18;/h16-18H,3-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyTXUYQASZHDWJEY-UHFFFAOYSA-N
MW527.52 g/mol
LogP1.85
Rot. Bonds5

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

1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109394139) has the molecular formula C19H38IN5O2S and a molecular weight of 527.52 g/mol. Its IUPAC name is 1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID109394139
Molecular FormulaC19H38IN5O2S
Molecular Weight527.52 g/mol
Exact Mass527.18
IUPAC Name1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CCN(S(C)(=O)=O)CC1)NC1CCN(C2CCCC2)CC1.I
InChIInChI=1S/C19H37N5O2S.HI/c1-20-19(21-15-16-7-13-24(14-8-16)27(2,25)26)22-17-9-11-23(12-10-17)18-5-3-4-6-18;/h16-18H,3-15H2,1-2H3,(H2,20,21,22);1H
InChIKeyTXUYQASZHDWJEY-UHFFFAOYSA-N
XLogP1.85
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.52
LogP ≤ 51.85
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-(1-cyclopropylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 109393894
1-(4-ethylcyclohexyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109394227
1-(cyclopentylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 119150585
1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 119151315
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 109394976
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 111919884
1-cyclopentyl-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111826603
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-(thian-4-ylmethyl)guanidine;hydroiodide
CID 119158534
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111919364
1-(1-cyclopentylpiperidin-4-yl)-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine;hydroiodide
CID 119155172
N-[2-[[N-(1-cyclohexylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111998479
1-(2-methoxyethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110940713

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 109394139) is 1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCC1CCN(S(C)(=O)=O)CC1)NC1CCN(C2CCCC2)CC1.I.
What is the InChIKey of 1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is TXUYQASZHDWJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O2S.HI/c1-20-19(21-15-16-7-13-24(14-8-16)27(2,25)26)22-17-9-11-23(12-10-17)18-5-3-4-6-18;/h16-18H,3-15H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 527.52 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109394139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).