(3R)-N-ethyl-3-hydroxy-N'-[2-(2-methylpropoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide

C13H28IN3O2 — CID 111549797

IUPAC(3R)-N-ethyl-3-hydroxy-N'-[2-(2-methylpropoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCOCC(C)C)N1CC[C@@H](O)C1.I
InChIInChI=1S/C13H27N3O2.HI/c1-4-14-13(16-7-5-12(17)9-16)15-6-8-18-10-11(2)3;/h11-12,17H,4-10H2,1-3H3,(H,14,15);1H/t12-;/m1./s1
InChIKeyRCHBMUYMYGAAQU-UTONKHPSSA-N
MW385.29 g/mol
LogP1.31
Rot. Bonds6

About (3R)-N-ethyl-3-hydroxy-N'-[2-(2-methylpropoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide

(3R)-N-ethyl-3-hydroxy-N'-[2-(2-methylpropoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111549797) has the molecular formula C13H28IN3O2 and a molecular weight of 385.29 g/mol. Its IUPAC name is (3R)-N-ethyl-3-hydroxy-N'-[2-(2-methylpropoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name(3R)-N-ethyl-3-hydroxy-N'-[2-(2-methylpropoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111549797
Molecular FormulaC13H28IN3O2
Molecular Weight385.29 g/mol
Exact Mass385.12
IUPAC Name(3R)-N-ethyl-3-hydroxy-N'-[2-(2-methylpropoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCOCC(C)C)N1CC[C@@H](O)C1.I
InChIInChI=1S/C13H27N3O2.HI/c1-4-14-13(16-7-5-12(17)9-16)15-6-8-18-10-11(2)3;/h11-12,17H,4-10H2,1-3H3,(H,14,15);1H/t12-;/m1./s1
InChIKeyRCHBMUYMYGAAQU-UTONKHPSSA-N
XLogP1.31
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 51.31
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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Related Compounds

(3R)-N-ethyl-3-hydroxy-N'-[2-(2-methoxyethoxy)ethyl]pyrrolidine-1-carboximidamide
CID 111550608
4-ethoxy-N-ethyl-N'-[3-(2-methylpropoxy)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111959036
(3R)-N-ethyl-3-hydroxy-N'-(5-methoxypentyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111550087
(3R)-N'-(cyclopropylmethyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111549681
(3R)-N'-(3,3-dimethylbutyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111549912
(3R)-N-ethyl-3-hydroxy-N'-(3-phenylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111551447
(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methylphenoxy)ethyl]pyrrolidine-1-carboximidamide
CID 111550320
(3R)-N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550264
ethyl 1-[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156540
(3R)-N-ethyl-N'-(2-ethylbutyl)-3-hydroxypyrrolidine-1-carboximidamide
CID 111991101
(3R)-N'-(3,3-diphenylpropyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550547
(3R)-N-ethyl-3-hydroxy-N'-(2-phenylethyl)pyrrolidine-1-carboximidamide
CID 111551224

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[2-(2-methylpropoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[2-(2-methylpropoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111549797) is (3R)-N-ethyl-3-hydroxy-N'-[2-(2-methylpropoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for (3R)-N-ethyl-3-hydroxy-N'-[2-(2-methylpropoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for (3R)-N-ethyl-3-hydroxy-N'-[2-(2-methylpropoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCOCC(C)C)N1CC[C@@H](O)C1.I.
What is the InChIKey of (3R)-N-ethyl-3-hydroxy-N'-[2-(2-methylpropoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is RCHBMUYMYGAAQU-UTONKHPSSA-N. The full InChI is InChI=1S/C13H27N3O2.HI/c1-4-14-13(16-7-5-12(17)9-16)15-6-8-18-10-11(2)3;/h11-12,17H,4-10H2,1-3H3,(H,14,15);1H/t12-;/m1./s1.
What are the key properties of (3R)-N-ethyl-3-hydroxy-N'-[2-(2-methylpropoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
(3R)-N-ethyl-3-hydroxy-N'-[2-(2-methylpropoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 385.29 g/mol, XLogP of 1.31, 6 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'-[2-(2-methylpropoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111549797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).