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

C14H20BrN3O — CID 111550180

IUPAC(3R)-N'-[(3-bromophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc(Br)c1)N1CC[C@@H](O)C1
InChIInChI=1S/C14H20BrN3O/c1-2-16-14(18-7-6-13(19)10-18)17-9-11-4-3-5-12(15)8-11/h3-5,8,13,19H,2,6-7,9-10H2,1H3,(H,16,17)/t13-/m1/s1
InChIKeyUAQGSKPJWHFQFW-CYBMUJFWSA-N
MW326.24 g/mol
LogP1.98
Rot. Bonds3

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

(3R)-N'-[(3-bromophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide (PubChem CID 111550180) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is (3R)-N'-[(3-bromophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-N'-[(3-bromophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
PubChem CID111550180
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name(3R)-N'-[(3-bromophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc(Br)c1)N1CC[C@@H](O)C1
InChIInChI=1S/C14H20BrN3O/c1-2-16-14(18-7-6-13(19)10-18)17-9-11-4-3-5-12(15)8-11/h3-5,8,13,19H,2,6-7,9-10H2,1H3,(H,16,17)/t13-/m1/s1
InChIKeyUAQGSKPJWHFQFW-CYBMUJFWSA-N
XLogP1.98
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 51.98
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

N-ethyl-3-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111550813
(3R)-N-ethyl-3-hydroxy-N'-[[3-(phenylmethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111551273
N'-[(3-bromophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111959518
(3R)-N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111977851
(3R)-N'-[(4-chlorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551016
(3R)-N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550132
3-bromo-N-[2-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]ethyl]benzamide;hydroiodide
CID 111551205
ethyl 1-[N'-[(3-bromophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155279
(3R)-N-ethyl-3-hydroxy-N'-[(6-methoxynaphthalen-2-yl)methyl]pyrrolidine-1-carboximidamide
CID 111551146
3-bromo-N-[3-[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propyl]benzamide;hydroiodide
CID 111550533
(3R)-N-ethyl-3-hydroxy-N'-(2-phenylethyl)pyrrolidine-1-carboximidamide
CID 111551224
(3R)-N-ethyl-3-hydroxy-N'-[(2-methoxy-4-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111550452

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[(3-bromophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The IUPAC name of (3R)-N'-[(3-bromophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide (CID 111550180) is (3R)-N'-[(3-bromophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide.
What is the SMILES notation for (3R)-N'-[(3-bromophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The canonical SMILES for (3R)-N'-[(3-bromophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide is CCN/C(=N\Cc1cccc(Br)c1)N1CC[C@@H](O)C1.
What is the InChIKey of (3R)-N'-[(3-bromophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The InChIKey is UAQGSKPJWHFQFW-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-2-16-14(18-7-6-13(19)10-18)17-9-11-4-3-5-12(15)8-11/h3-5,8,13,19H,2,6-7,9-10H2,1H3,(H,16,17)/t13-/m1/s1.
What are the key properties of (3R)-N'-[(3-bromophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
(3R)-N'-[(3-bromophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide has a molecular weight of 326.24 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-[(3-bromophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide is sourced from PubChem (CID 111550180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).