(3R)-N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide

C17H26ClN3O3 — CID 111549962

IUPAC(3R)-N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cc(Cl)c(OCC)c(OC)c1)N1CC[C@@H](O)C1
InChIInChI=1S/C17H26ClN3O3/c1-4-19-17(21-7-6-13(22)11-21)20-10-12-8-14(18)16(24-5-2)15(9-12)23-3/h8-9,13,22H,4-7,10-11H2,1-3H3,(H,19,20)/t13-/m1/s1
InChIKeyUJBOIJQLEBHXLF-CYBMUJFWSA-N
MW355.87 g/mol
LogP2.28
Rot. Bonds6

About (3R)-N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide

(3R)-N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide (PubChem CID 111549962) has the molecular formula C17H26ClN3O3 and a molecular weight of 355.87 g/mol. Its IUPAC name is (3R)-N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
PubChem CID111549962
Molecular FormulaC17H26ClN3O3
Molecular Weight355.87 g/mol
Exact Mass355.17
IUPAC Name(3R)-N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cc(Cl)c(OCC)c(OC)c1)N1CC[C@@H](O)C1
InChIInChI=1S/C17H26ClN3O3/c1-4-19-17(21-7-6-13(22)11-21)20-10-12-8-14(18)16(24-5-2)15(9-12)23-3/h8-9,13,22H,4-7,10-11H2,1-3H3,(H,19,20)/t13-/m1/s1
InChIKeyUJBOIJQLEBHXLF-CYBMUJFWSA-N
XLogP2.28
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 52.28
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'}

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Related Compounds

N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728368
ethyl 1-[N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155835
(3R)-N'-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550560
N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207715
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 110925925
(3R)-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111549999
(3R)-N'-[(4-chlorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551016
(3R)-N-ethyl-3-hydroxy-N'-[(2-methoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111550452
(3R)-N-ethyl-3-hydroxy-N'-[(6-methoxynaphthalen-2-yl)methyl]pyrrolidine-1-carboximidamide
CID 111551146
(3R)-N-ethyl-3-hydroxy-N'-[(6-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111550932
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111963318
N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955991

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The IUPAC name of (3R)-N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide (CID 111549962) is (3R)-N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide.
What is the SMILES notation for (3R)-N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The canonical SMILES for (3R)-N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide is CCN/C(=N\Cc1cc(Cl)c(OCC)c(OC)c1)N1CC[C@@H](O)C1.
What is the InChIKey of (3R)-N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The InChIKey is UJBOIJQLEBHXLF-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H26ClN3O3/c1-4-19-17(21-7-6-13(22)11-21)20-10-12-8-14(18)16(24-5-2)15(9-12)23-3/h8-9,13,22H,4-7,10-11H2,1-3H3,(H,19,20)/t13-/m1/s1.
What are the key properties of (3R)-N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
(3R)-N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide has a molecular weight of 355.87 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide is sourced from PubChem (CID 111549962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).