(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide

C18H30IN3O2 — CID 111551235

IUPAC(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1ccc(OC)cc1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C18H29N3O2.HI/c1-5-19-17(21-11-10-15(22)12-21)20-13-18(2,3)14-6-8-16(23-4)9-7-14;/h6-9,15,22H,5,10-13H2,1-4H3,(H,19,20);1H/t15-;/m1./s1
InChIKeyOESOAQBDGMQQGN-XFULWGLBSA-N
MW447.36 g/mol
LogP2.62
Rot. Bonds5

About (3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide

(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111551235) has the molecular formula C18H30IN3O2 and a molecular weight of 447.36 g/mol. Its IUPAC name is (3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111551235
Molecular FormulaC18H30IN3O2
Molecular Weight447.36 g/mol
Exact Mass447.14
IUPAC Name(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1ccc(OC)cc1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C18H29N3O2.HI/c1-5-19-17(21-11-10-15(22)12-21)20-13-18(2,3)14-6-8-16(23-4)9-7-14;/h6-9,15,22H,5,10-13H2,1-4H3,(H,19,20);1H/t15-;/m1./s1
InChIKeyOESOAQBDGMQQGN-XFULWGLBSA-N
XLogP2.62
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 52.62
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

(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-methylpropyl]pyrrolidine-1-carboximidamide
CID 111551236
(3R)-N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550925
4-acetyl-N-ethyl-N'-[2-(4-methoxyphenyl)-2-methylpropyl]piperazine-1-carboximidamide
CID 110963025
(3R)-N-ethyl-3-hydroxy-N'-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550693
(3R)-N-ethyl-3-hydroxy-N'-[(6-methoxynaphthalen-2-yl)methyl]pyrrolidine-1-carboximidamide
CID 111551146
(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550765
(3R)-N-ethyl-3-hydroxy-N'-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]pyrrolidine-1-carboximidamide
CID 111550922
(3R)-N-ethyl-3-hydroxy-N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide
CID 111549952
(3R)-N-ethyl-3-hydroxy-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550603
(3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methoxyethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111551439
N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748134
(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methylphenoxy)ethyl]pyrrolidine-1-carboximidamide
CID 111550320

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111551235) is (3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for (3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for (3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(C)(C)c1ccc(OC)cc1)N1CC[C@@H](O)C1.I.
What is the InChIKey of (3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is OESOAQBDGMQQGN-XFULWGLBSA-N. The full InChI is InChI=1S/C18H29N3O2.HI/c1-5-19-17(21-11-10-15(22)12-21)20-13-18(2,3)14-6-8-16(23-4)9-7-14;/h6-9,15,22H,5,10-13H2,1-4H3,(H,19,20);1H/t15-;/m1./s1.
What are the key properties of (3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide?
(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methoxyphenyl)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 447.36 g/mol, XLogP of 2.62, 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'-[2-(4-methoxyphenyl)-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111551235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).