(3R)-N'-[3-(2,6-dimethylphenoxy)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide

C18H29N3O2 — CID 111550144

IUPAC(3R)-N'-[3-(2,6-dimethylphenoxy)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCOc1c(C)cccc1C)N1CC[C@@H](O)C1
InChIInChI=1S/C18H29N3O2/c1-4-19-18(21-11-9-16(22)13-21)20-10-6-12-23-17-14(2)7-5-8-15(17)3/h5,7-8,16,22H,4,6,9-13H2,1-3H3,(H,19,20)/t16-/m1/s1
InChIKeyGBMGBPQJCBGTKZ-MRXNPFEDSA-N
MW319.45 g/mol
LogP2.10
Rot. Bonds6

About (3R)-N'-[3-(2,6-dimethylphenoxy)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide

(3R)-N'-[3-(2,6-dimethylphenoxy)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide (PubChem CID 111550144) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (3R)-N'-[3-(2,6-dimethylphenoxy)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-N'-[3-(2,6-dimethylphenoxy)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
PubChem CID111550144
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name(3R)-N'-[3-(2,6-dimethylphenoxy)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCOc1c(C)cccc1C)N1CC[C@@H](O)C1
InChIInChI=1S/C18H29N3O2/c1-4-19-18(21-11-9-16(22)13-21)20-10-6-12-23-17-14(2)7-5-8-15(17)3/h5,7-8,16,22H,4,6,9-13H2,1-3H3,(H,19,20)/t16-/m1/s1
InChIKeyGBMGBPQJCBGTKZ-MRXNPFEDSA-N
XLogP2.10
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.10
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'}

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Related Compounds

N'-[3-(2,6-dimethylphenoxy)propyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111958420
(3R)-N-ethyl-3-hydroxy-N'-[3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide
CID 111550220
(3R)-N-ethyl-N'-[2-(3-fluorophenoxy)ethyl]-3-hydroxypyrrolidine-1-carboximidamide
CID 111550610
(3R)-N-ethyl-3-hydroxy-N'-[2-(4-methylphenoxy)ethyl]pyrrolidine-1-carboximidamide
CID 111550320
(3R)-N-ethyl-3-hydroxy-N'-[(2-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111549989
(3R)-N-ethyl-3-hydroxy-N'-(2-phenylethyl)pyrrolidine-1-carboximidamide
CID 111551224
(3R)-N-ethyl-3-hydroxy-N'-(5-methoxypentyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111550087
(3R)-N-ethyl-3-hydroxy-N'-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111549793
(3R)-N-ethyl-3-hydroxy-N'-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550803
(3R)-N'-(3,3-diphenylpropyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550547
ethyl 4-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]butanoate
CID 111550322
(3R)-N-ethyl-3-hydroxy-N'-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550693

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[3-(2,6-dimethylphenoxy)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The IUPAC name of (3R)-N'-[3-(2,6-dimethylphenoxy)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide (CID 111550144) is (3R)-N'-[3-(2,6-dimethylphenoxy)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide.
What is the SMILES notation for (3R)-N'-[3-(2,6-dimethylphenoxy)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The canonical SMILES for (3R)-N'-[3-(2,6-dimethylphenoxy)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide is CCN/C(=N\CCCOc1c(C)cccc1C)N1CC[C@@H](O)C1.
What is the InChIKey of (3R)-N'-[3-(2,6-dimethylphenoxy)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The InChIKey is GBMGBPQJCBGTKZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-4-19-18(21-11-9-16(22)13-21)20-10-6-12-23-17-14(2)7-5-8-15(17)3/h5,7-8,16,22H,4,6,9-13H2,1-3H3,(H,19,20)/t16-/m1/s1.
What are the key properties of (3R)-N'-[3-(2,6-dimethylphenoxy)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
(3R)-N'-[3-(2,6-dimethylphenoxy)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide has a molecular weight of 319.45 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-[3-(2,6-dimethylphenoxy)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide is sourced from PubChem (CID 111550144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).