(3R)-N'-[(4-chlorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide

C14H20ClN3O — CID 111551016

IUPAC(3R)-N'-[(4-chlorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1)N1CC[C@@H](O)C1
InChIInChI=1S/C14H20ClN3O/c1-2-16-14(18-8-7-13(19)10-18)17-9-11-3-5-12(15)6-4-11/h3-6,13,19H,2,7-10H2,1H3,(H,16,17)/t13-/m1/s1
InChIKeyJMMLGQOTGGHECO-CYBMUJFWSA-N
MW281.79 g/mol
LogP1.87
Rot. Bonds3

About (3R)-N'-[(4-chlorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide

(3R)-N'-[(4-chlorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide (PubChem CID 111551016) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is (3R)-N'-[(4-chlorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-N'-[(4-chlorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
PubChem CID111551016
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name(3R)-N'-[(4-chlorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1)N1CC[C@@H](O)C1
InChIInChI=1S/C14H20ClN3O/c1-2-16-14(18-8-7-13(19)10-18)17-9-11-3-5-12(15)6-4-11/h3-6,13,19H,2,7-10H2,1H3,(H,16,17)/t13-/m1/s1
InChIKeyJMMLGQOTGGHECO-CYBMUJFWSA-N
XLogP1.87
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551446
(3R)-N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550497
4-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111550194
(3R)-N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550925
(3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methoxyethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111551439
(3R)-N-ethyl-3-hydroxy-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111550930
(3R)-N-ethyl-3-hydroxy-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550603
(3R)-N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111549999
(3R)-N'-[(3-bromophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550180
(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
(3R)-N-ethyl-3-hydroxy-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111551496

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[(4-chlorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The IUPAC name of (3R)-N'-[(4-chlorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide (CID 111551016) is (3R)-N'-[(4-chlorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide.
What is the SMILES notation for (3R)-N'-[(4-chlorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The canonical SMILES for (3R)-N'-[(4-chlorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccc(Cl)cc1)N1CC[C@@H](O)C1.
What is the InChIKey of (3R)-N'-[(4-chlorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The InChIKey is JMMLGQOTGGHECO-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H20ClN3O/c1-2-16-14(18-8-7-13(19)10-18)17-9-11-3-5-12(15)6-4-11/h3-6,13,19H,2,7-10H2,1H3,(H,16,17)/t13-/m1/s1.
What are the key properties of (3R)-N'-[(4-chlorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
(3R)-N'-[(4-chlorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide has a molecular weight of 281.79 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-[(4-chlorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide is sourced from PubChem (CID 111551016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).