(3R)-N-ethyl-3-hydroxy-N'-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide

C16H33IN4O — CID 111549859

IUPAC(3R)-N-ethyl-3-hydroxy-N'-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC(C)C1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C16H32N4O.HI/c1-3-17-16(20-11-7-15(21)13-20)18-8-5-10-19-9-4-6-14(2)12-19;/h14-15,21H,3-13H2,1-2H3,(H,17,18);1H/t14?,15-;/m1./s1
InChIKeyGEDIPUNDLXFMCK-NUNOUFIPSA-N
MW424.37 g/mol
LogP1.76
Rot. Bonds5

About (3R)-N-ethyl-3-hydroxy-N'-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide

(3R)-N-ethyl-3-hydroxy-N'-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111549859) has the molecular formula C16H33IN4O and a molecular weight of 424.37 g/mol. Its IUPAC name is (3R)-N-ethyl-3-hydroxy-N'-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name(3R)-N-ethyl-3-hydroxy-N'-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111549859
Molecular FormulaC16H33IN4O
Molecular Weight424.37 g/mol
Exact Mass424.17
IUPAC Name(3R)-N-ethyl-3-hydroxy-N'-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC(C)C1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C16H32N4O.HI/c1-3-17-16(20-11-7-15(21)13-20)18-8-5-10-19-9-4-6-14(2)12-19;/h14-15,21H,3-13H2,1-2H3,(H,17,18);1H/t14?,15-;/m1./s1
InChIKeyGEDIPUNDLXFMCK-NUNOUFIPSA-N
XLogP1.76
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111549859) is (3R)-N-ethyl-3-hydroxy-N'-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for (3R)-N-ethyl-3-hydroxy-N'-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for (3R)-N-ethyl-3-hydroxy-N'-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCN1CCCC(C)C1)N1CC[C@@H](O)C1.I.
What is the InChIKey of (3R)-N-ethyl-3-hydroxy-N'-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is GEDIPUNDLXFMCK-NUNOUFIPSA-N. The full InChI is InChI=1S/C16H32N4O.HI/c1-3-17-16(20-11-7-15(21)13-20)18-8-5-10-19-9-4-6-14(2)12-19;/h14-15,21H,3-13H2,1-2H3,(H,17,18);1H/t14?,15-;/m1./s1.
What are the key properties of (3R)-N-ethyl-3-hydroxy-N'-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide?
(3R)-N-ethyl-3-hydroxy-N'-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 424.37 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-3-hydroxy-N'-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111549859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).