(3R)-N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide

C12H18BrN3OS — CID 111550906

IUPAC(3R)-N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(Br)s1)N1CC[C@@H](O)C1
InChIInChI=1S/C12H18BrN3OS/c1-2-14-12(16-6-5-9(17)8-16)15-7-10-3-4-11(13)18-10/h3-4,9,17H,2,5-8H2,1H3,(H,14,15)/t9-/m1/s1
InChIKeyKEYDBIGZBKAYEN-SECBINFHSA-N
MW332.27 g/mol
LogP2.04
Rot. Bonds3

About (3R)-N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide

(3R)-N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide (PubChem CID 111550906) has the molecular formula C12H18BrN3OS and a molecular weight of 332.27 g/mol. Its IUPAC name is (3R)-N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(3R)-N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
PubChem CID111550906
Molecular FormulaC12H18BrN3OS
Molecular Weight332.27 g/mol
Exact Mass331.04
IUPAC Name(3R)-N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(Br)s1)N1CC[C@@H](O)C1
InChIInChI=1S/C12H18BrN3OS/c1-2-14-12(16-6-5-9(17)8-16)15-7-10-3-4-11(13)18-10/h3-4,9,17H,2,5-8H2,1H3,(H,14,15)/t9-/m1/s1
InChIKeyKEYDBIGZBKAYEN-SECBINFHSA-N
XLogP2.04
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (3R)-N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-N'-[(3-bromophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550180
(3R)-N'-[(4-chlorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551016
N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205716
(3R)-N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111977851
(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'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550497
(3R)-N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551446
(3R)-N-ethyl-3-hydroxy-N'-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboximidamide
CID 111549906
4-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111550194
(3R)-N-ethyl-3-hydroxy-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111551106
(3R)-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111549862

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The IUPAC name of (3R)-N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide (CID 111550906) is (3R)-N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide.
What is the SMILES notation for (3R)-N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The canonical SMILES for (3R)-N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccc(Br)s1)N1CC[C@@H](O)C1.
What is the InChIKey of (3R)-N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
The InChIKey is KEYDBIGZBKAYEN-SECBINFHSA-N. The full InChI is InChI=1S/C12H18BrN3OS/c1-2-14-12(16-6-5-9(17)8-16)15-7-10-3-4-11(13)18-10/h3-4,9,17H,2,5-8H2,1H3,(H,14,15)/t9-/m1/s1.
What are the key properties of (3R)-N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide?
(3R)-N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide has a molecular weight of 332.27 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide is sourced from PubChem (CID 111550906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).