(3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]pyrrolidine-1-carboximidamide

C21H33N3O3 — CID 111550134

IUPAC(3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC1(c2cc(C)ccc2OC)CCOCC1)N1CC[C@@H](O)C1
InChIInChI=1S/C21H33N3O3/c1-4-22-20(24-10-7-17(25)14-24)23-15-21(8-11-27-12-9-21)18-13-16(2)5-6-19(18)26-3/h5-6,13,17,25H,4,7-12,14-15H2,1-3H3,(H,22,23)/t17-/m1/s1
InChIKeyUQTDBDWZSKREHA-QGZVFWFLSA-N
MW375.51 g/mol
LogP2.08
Rot. Bonds5

About (3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]pyrrolidine-1-carboximidamide

(3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]pyrrolidine-1-carboximidamide (PubChem CID 111550134) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is (3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]pyrrolidine-1-carboximidamide
PubChem CID111550134
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name(3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC1(c2cc(C)ccc2OC)CCOCC1)N1CC[C@@H](O)C1
InChIInChI=1S/C21H33N3O3/c1-4-22-20(24-10-7-17(25)14-24)23-15-21(8-11-27-12-9-21)18-13-16(2)5-6-19(18)26-3/h5-6,13,17,25H,4,7-12,14-15H2,1-3H3,(H,22,23)/t17-/m1/s1
InChIKeyUQTDBDWZSKREHA-QGZVFWFLSA-N
XLogP2.08
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.08
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

(3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methylphenyl)oxan-4-yl]methyl]pyrrolidine-1-carboximidamide
CID 111551070
1-butyl-3-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylguanidine
CID 111159549
1-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971640
N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442975
(3R)-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111549999
1,1-diethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111081220
N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111145788
N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111737913
1-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111191642
N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111740061
N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111145787
(3R)-N-ethyl-3-hydroxy-N'-[(1-phenylcyclopentyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550201

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]pyrrolidine-1-carboximidamide (CID 111550134) is (3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for (3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for (3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CC1(c2cc(C)ccc2OC)CCOCC1)N1CC[C@@H](O)C1.
What is the InChIKey of (3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]pyrrolidine-1-carboximidamide?
The InChIKey is UQTDBDWZSKREHA-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-4-22-20(24-10-7-17(25)14-24)23-15-21(8-11-27-12-9-21)18-13-16(2)5-6-19(18)26-3/h5-6,13,17,25H,4,7-12,14-15H2,1-3H3,(H,22,23)/t17-/m1/s1.
What are the key properties of (3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]pyrrolidine-1-carboximidamide?
(3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]pyrrolidine-1-carboximidamide has a molecular weight of 375.51 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111550134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).