(3R)-N-ethyl-3-hydroxy-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

C14H29IN4O3S — CID 111550055

IUPAC(3R)-N-ethyl-3-hydroxy-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C14H28N4O3S.HI/c1-3-15-14(17-7-6-13(19)11-17)16-10-12-4-8-18(9-5-12)22(2,20)21;/h12-13,19H,3-11H2,1-2H3,(H,15,16);1H/t13-;/m1./s1
InChIKeyKWJHRBGVWBWVPO-BTQNPOSSSA-N
MW460.38 g/mol
LogP0.31
Rot. Bonds4

About (3R)-N-ethyl-3-hydroxy-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

(3R)-N-ethyl-3-hydroxy-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111550055) has the molecular formula C14H29IN4O3S and a molecular weight of 460.38 g/mol. Its IUPAC name is (3R)-N-ethyl-3-hydroxy-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name(3R)-N-ethyl-3-hydroxy-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111550055
Molecular FormulaC14H29IN4O3S
Molecular Weight460.38 g/mol
Exact Mass460.10
IUPAC Name(3R)-N-ethyl-3-hydroxy-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C14H28N4O3S.HI/c1-3-15-14(17-7-6-13(19)11-17)16-10-12-4-8-18(9-5-12)22(2,20)21;/h12-13,19H,3-11H2,1-2H3,(H,15,16);1H/t13-;/m1./s1
InChIKeyKWJHRBGVWBWVPO-BTQNPOSSSA-N
XLogP0.31
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.38
LogP ≤ 50.31
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

(3R)-N'-(cyclopropylmethyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111549681
N-ethyl-3-(2-methylpropyl)-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111734204
N,2-diethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485383
N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111723105
ethyl 4-[N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163098
(3R)-N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111551057
N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111367043
(3R)-N-ethyl-3-hydroxy-N'-[2-(methanesulfonamido)ethyl]pyrrolidine-1-carboximidamide
CID 111550680
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111190355
(3R)-N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-hydroxypyrrolidine-1-carboximidamide
CID 111551058
1-cyclopentyl-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110990936
N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carboximidamide;hydroiodide
CID 111218658

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111550055) is (3R)-N-ethyl-3-hydroxy-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for (3R)-N-ethyl-3-hydroxy-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for (3R)-N-ethyl-3-hydroxy-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)N1CC[C@@H](O)C1.I.
What is the InChIKey of (3R)-N-ethyl-3-hydroxy-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is KWJHRBGVWBWVPO-BTQNPOSSSA-N. The full InChI is InChI=1S/C14H28N4O3S.HI/c1-3-15-14(17-7-6-13(19)11-17)16-10-12-4-8-18(9-5-12)22(2,20)21;/h12-13,19H,3-11H2,1-2H3,(H,15,16);1H/t13-;/m1./s1.
What are the key properties of (3R)-N-ethyl-3-hydroxy-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
(3R)-N-ethyl-3-hydroxy-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 460.38 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-3-hydroxy-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111550055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).