(3R)-N'-[2-[benzyl(methyl)amino]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide

C17H29IN4O — CID 111550409

IUPAC(3R)-N'-[2-[benzyl(methyl)amino]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCN(C)Cc1ccccc1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C17H28N4O.HI/c1-3-18-17(21-11-9-16(22)14-21)19-10-12-20(2)13-15-7-5-4-6-8-15;/h4-8,16,22H,3,9-14H2,1-2H3,(H,18,19);1H/t16-;/m1./s1
InChIKeyFPYSCEKGQQKUMQ-PKLMIRHRSA-N
MW432.35 g/mol
LogP1.77
Rot. Bonds6

About (3R)-N'-[2-[benzyl(methyl)amino]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide

(3R)-N'-[2-[benzyl(methyl)amino]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111550409) has the molecular formula C17H29IN4O and a molecular weight of 432.35 g/mol. Its IUPAC name is (3R)-N'-[2-[benzyl(methyl)amino]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name(3R)-N'-[2-[benzyl(methyl)amino]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111550409
Molecular FormulaC17H29IN4O
Molecular Weight432.35 g/mol
Exact Mass432.14
IUPAC Name(3R)-N'-[2-[benzyl(methyl)amino]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCN(C)Cc1ccccc1)N1CC[C@@H](O)C1.I
InChIInChI=1S/C17H28N4O.HI/c1-3-18-17(21-11-9-16(22)14-21)19-10-12-20(2)13-15-7-5-4-6-8-15;/h4-8,16,22H,3,9-14H2,1-2H3,(H,18,19);1H/t16-;/m1./s1
InChIKeyFPYSCEKGQQKUMQ-PKLMIRHRSA-N
XLogP1.77
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 51.77
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-ethyl-3-hydroxy-N'-(2-phenylethyl)pyrrolidine-1-carboximidamide
CID 111551224
(3R)-N'-(3,3-diphenylpropyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550547
(3R)-N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550027
(3R)-N-ethyl-N'-[3-(2-fluoro-N-methylanilino)propyl]-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550159
(3R)-N-ethyl-3-hydroxy-N'-(3-phenylbutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111551447
N'-[3-[benzyl(methyl)amino]propyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956566
(3R)-N'-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111977854
(3R)-N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550497
3-benzyl-N'-[3-(dimethylamino)propyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725232
(3R)-N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550264
(3R)-N-ethyl-3-hydroxy-N'-[4-(2-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550115
N-benzyl-3-[[ethylamino-(4-methylpiperidin-1-yl)methylidene]amino]-N-methylpropanamide;hydroiodide
CID 111211586

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[2-[benzyl(methyl)amino]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of (3R)-N'-[2-[benzyl(methyl)amino]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide (CID 111550409) is (3R)-N'-[2-[benzyl(methyl)amino]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for (3R)-N'-[2-[benzyl(methyl)amino]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for (3R)-N'-[2-[benzyl(methyl)amino]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCN(C)Cc1ccccc1)N1CC[C@@H](O)C1.I.
What is the InChIKey of (3R)-N'-[2-[benzyl(methyl)amino]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is FPYSCEKGQQKUMQ-PKLMIRHRSA-N. The full InChI is InChI=1S/C17H28N4O.HI/c1-3-18-17(21-11-9-16(22)14-21)19-10-12-20(2)13-15-7-5-4-6-8-15;/h4-8,16,22H,3,9-14H2,1-2H3,(H,18,19);1H/t16-;/m1./s1.
What are the key properties of (3R)-N'-[2-[benzyl(methyl)amino]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide?
(3R)-N'-[2-[benzyl(methyl)amino]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 432.35 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-[2-[benzyl(methyl)amino]ethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111550409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).