(3R)-N'-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide

C16H33IN4O — CID 111550843

IUPAC(3R)-N'-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCN1CC(C)CC(C)C1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C16H32N4O.HI/c1-4-17-16(20-7-5-15(21)12-20)18-6-8-19-10-13(2)9-14(3)11-19;/h13-15,21H,4-12H2,1-3H3,(H,17,18);1H/t13?,14?,15-;/m1./s1
InChIKeyQFWRRDVCHIAUMV-DYMUWCJQSA-N
MW424.37 g/mol
LogP1.61
Rot. Bonds4

About (3R)-N'-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide

(3R)-N'-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111550843) has the molecular formula C16H33IN4O and a molecular weight of 424.37 g/mol. Its IUPAC name is (3R)-N'-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name(3R)-N'-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111550843
Molecular FormulaC16H33IN4O
Molecular Weight424.37 g/mol
Exact Mass424.17
IUPAC Name(3R)-N'-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCN1CC(C)CC(C)C1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C16H32N4O.HI/c1-4-17-16(20-7-5-15(21)12-20)18-6-8-19-10-13(2)9-14(3)11-19;/h13-15,21H,4-12H2,1-3H3,(H,17,18);1H/t13?,14?,15-;/m1./s1
InChIKeyQFWRRDVCHIAUMV-DYMUWCJQSA-N
XLogP1.61
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 51.61
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

N'-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110955385
4-acetyl-N'-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 110962582
(3R)-N-ethyl-3-hydroxy-N'-[4-(3-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide
CID 111550834
(3R)-N-ethyl-3-hydroxy-N'-[2-(methanesulfonamido)ethyl]pyrrolidine-1-carboximidamide
CID 111550680
(3R)-N'-(3,3-dimethylbutyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111549912
(3R)-N'-(cyclopropylmethyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111549681
(3R)-N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550264
(3R)-N-ethyl-3-hydroxy-N'-(2-imidazol-1-ylethyl)pyrrolidine-1-carboximidamide
CID 111550250
(3R)-N-ethyl-3-hydroxy-N'-(5-methoxypentyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111550087
(3R)-N-ethyl-3-hydroxy-N'-[2-(2-methylpropoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111549797
N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111745831
(3R)-N-ethyl-3-hydroxy-N'-[2-(2-methoxyethoxy)ethyl]pyrrolidine-1-carboximidamide
CID 111550608

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of (3R)-N'-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide (CID 111550843) is (3R)-N'-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for (3R)-N'-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for (3R)-N'-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCN1CC(C)CC(C)C1)N1CC[C@@H](O)C1.I.
What is the InChIKey of (3R)-N'-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is QFWRRDVCHIAUMV-DYMUWCJQSA-N. The full InChI is InChI=1S/C16H32N4O.HI/c1-4-17-16(20-7-5-15(21)12-20)18-6-8-19-10-13(2)9-14(3)11-19;/h13-15,21H,4-12H2,1-3H3,(H,17,18);1H/t13?,14?,15-;/m1./s1.
What are the key properties of (3R)-N'-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
(3R)-N'-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 424.37 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111550843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).