(3R)-N-ethyl-3-hydroxy-N'-[(2-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

C15H24IN3O — CID 111549989

IUPAC(3R)-N-ethyl-3-hydroxy-N'-[(2-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1C)N1CC[C@@H](O)C1.I
InChIInChI=1S/C15H23N3O.HI/c1-3-16-15(18-9-8-14(19)11-18)17-10-13-7-5-4-6-12(13)2;/h4-7,14,19H,3,8-11H2,1-2H3,(H,16,17);1H/t14-;/m1./s1
InChIKeyWMSCHZADKBLBMU-PFEQFJNWSA-N
MW389.28 g/mol
LogP2.15
Rot. Bonds3

About (3R)-N-ethyl-3-hydroxy-N'-[(2-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

(3R)-N-ethyl-3-hydroxy-N'-[(2-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111549989) has the molecular formula C15H24IN3O and a molecular weight of 389.28 g/mol. Its IUPAC name is (3R)-N-ethyl-3-hydroxy-N'-[(2-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name(3R)-N-ethyl-3-hydroxy-N'-[(2-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111549989
Molecular FormulaC15H24IN3O
Molecular Weight389.28 g/mol
Exact Mass389.10
IUPAC Name(3R)-N-ethyl-3-hydroxy-N'-[(2-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1C)N1CC[C@@H](O)C1.I
InChIInChI=1S/C15H23N3O.HI/c1-3-16-15(18-9-8-14(19)11-18)17-10-13-7-5-4-6-12(13)2;/h4-7,14,19H,3,8-11H2,1-2H3,(H,16,17);1H/t14-;/m1./s1
InChIKeyWMSCHZADKBLBMU-PFEQFJNWSA-N
XLogP2.15
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 52.15
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-ethyl-N'-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-hydroxypyrrolidine-1-carboximidamide
CID 111550872
(3R)-N-ethyl-3-hydroxy-N'-[[2-(propoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111549698
(3R)-N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550700
(3R)-N'-[(2-ethoxy-3-pyridinyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551488
(3R)-N-ethyl-3-hydroxy-N'-[(2-phenylmethoxy-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111551107
(3R)-N'-[(4-bromo-2-fluorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111977851
(3R)-N'-(3,3-diphenylpropyl)-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550547
(3R)-N-ethyl-3-hydroxy-N'-(2-phenylethyl)pyrrolidine-1-carboximidamide
CID 111551224
(3R)-N'-[(4-chlorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551016
(3R)-N-ethyl-3-hydroxy-N'-[(2-morpholin-4-yl-3-pyridinyl)methyl]pyrrolidine-1-carboximidamide
CID 111551106
(3R)-N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550497
(3R)-N'-[3-(2,6-dimethylphenoxy)propyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550144

Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[(2-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of (3R)-N-ethyl-3-hydroxy-N'-[(2-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111549989) is (3R)-N-ethyl-3-hydroxy-N'-[(2-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for (3R)-N-ethyl-3-hydroxy-N'-[(2-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for (3R)-N-ethyl-3-hydroxy-N'-[(2-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccccc1C)N1CC[C@@H](O)C1.I.
What is the InChIKey of (3R)-N-ethyl-3-hydroxy-N'-[(2-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is WMSCHZADKBLBMU-PFEQFJNWSA-N. The full InChI is InChI=1S/C15H23N3O.HI/c1-3-16-15(18-9-8-14(19)11-18)17-10-13-7-5-4-6-12(13)2;/h4-7,14,19H,3,8-11H2,1-2H3,(H,16,17);1H/t14-;/m1./s1.
What are the key properties of (3R)-N-ethyl-3-hydroxy-N'-[(2-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
(3R)-N-ethyl-3-hydroxy-N'-[(2-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 389.28 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-3-hydroxy-N'-[(2-methylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111549989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).