1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide

C16H33IN4O3S — CID 119155160

IUPAC1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCS(=O)(=O)N1CCC(N/C(=N/C)NCC2CCCC2O)CC1.I
InChIInChI=1S/C16H32N4O3S.HI/c1-3-11-24(22,23)20-9-7-14(8-10-20)19-16(17-2)18-12-13-5-4-6-15(13)21;/h13-15,21H,3-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyKPSJNFSSLBFYJP-UHFFFAOYSA-N
MW488.44 g/mol
LogP1.13
Rot. Bonds6

About 1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide

1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 119155160) has the molecular formula C16H33IN4O3S and a molecular weight of 488.44 g/mol. Its IUPAC name is 1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID119155160
Molecular FormulaC16H33IN4O3S
Molecular Weight488.44 g/mol
Exact Mass488.13
IUPAC Name1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCS(=O)(=O)N1CCC(N/C(=N/C)NCC2CCCC2O)CC1.I
InChIInChI=1S/C16H32N4O3S.HI/c1-3-11-24(22,23)20-9-7-14(8-10-20)19-16(17-2)18-12-13-5-4-6-15(13)21;/h13-15,21H,3-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyKPSJNFSSLBFYJP-UHFFFAOYSA-N
XLogP1.13
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 51.13
H-Bond Donors ≤ 53
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-cyclopentylpiperidin-4-yl)-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine;hydroiodide
CID 119155172
1-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide
CID 111977993
1-[(2-hydroxycyclopentyl)methyl]-3-[1-(2-methoxyacetyl)piperidin-4-yl]-2-methylguanidine
CID 119155203
1-[(4-bromophenyl)methyl]-3-(1-ethylsulfonylpiperidin-4-yl)-2-methylguanidine;hydroiodide
CID 111977953
1-cycloheptyl-3-(1-propylsulfonylpiperidin-4-yl)urea
CID 86992837
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine
CID 119155451
1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109394139
1-cyclopentyl-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111826603
1-(4-ethylcyclohexyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109394227
1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 119155580
1-(2,2-dimethylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)urea
CID 110823075
1-(2-cyanocyclopentyl)-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine;hydroiodide
CID 119155538

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide (CID 119155160) is 1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide is CCCS(=O)(=O)N1CCC(N/C(=N/C)NCC2CCCC2O)CC1.I.
What is the InChIKey of 1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is KPSJNFSSLBFYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O3S.HI/c1-3-11-24(22,23)20-9-7-14(8-10-20)19-16(17-2)18-12-13-5-4-6-15(13)21;/h13-15,21H,3-12H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide?
1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 488.44 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 119155160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).