4-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]-N'-hydroxybenzenecarboximidamide

C13H19N3O4 — CID 106669736

IUPAC4-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(OCCN2CC(O)C(O)C2)cc1
InChIInChI=1S/C13H19N3O4/c14-13(15-19)9-1-3-10(4-2-9)20-6-5-16-7-11(17)12(18)8-16/h1-4,11-12,17-19H,5-8H2,(H2,14,15)
InChIKeyKPDRRWSCXFKLMT-UHFFFAOYSA-N
MW281.31 g/mol
LogP-0.80
Rot. Bonds5

About 4-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]-N'-hydroxybenzenecarboximidamide

4-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]-N'-hydroxybenzenecarboximidamide (PubChem CID 106669736) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]-N'-hydroxybenzenecarboximidamide
PubChem CID106669736
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name4-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N/O)c1ccc(OCCN2CC(O)C(O)C2)cc1
InChIInChI=1S/C13H19N3O4/c14-13(15-19)9-1-3-10(4-2-9)20-6-5-16-7-11(17)12(18)8-16/h1-4,11-12,17-19H,5-8H2,(H2,14,15)
InChIKeyKPDRRWSCXFKLMT-UHFFFAOYSA-N
XLogP-0.80
TPSA111.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 61299047
4-[2-(azepan-1-yl)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 61301567
N'-hydroxy-4-[2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethoxy]benzenecarboximidamide
CID 114797845
N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]propoxy]benzenecarboximidamide
CID 5480201
4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]-N'-hydroxybenzenecarboximidamide
CID 104967571
4-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 61301568
4-butoxy-N'-hydroxybenzenecarboximidamide
CID 2255598
N'-hydroxy-4-[[4-(N'-hydroxycarbamimidoyl)phenoxy]methoxy]benzenecarboximidamide
CID 123536479
N'-hydroxy-4-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]methoxy]benzenecarboximidamide
CID 89475792
4-[2-(2-ethylpiperidin-1-yl)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 61299833
N'-hydroxy-4-(3-methoxypropoxy)benzenecarboximidamide
CID 76883900
N'-hydroxy-4-[2-(3-methylpyrazol-1-yl)ethoxy]benzenecarboximidamide
CID 77037818

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]-N'-hydroxybenzenecarboximidamide (CID 106669736) is 4-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]-N'-hydroxybenzenecarboximidamide is N/C(=N/O)c1ccc(OCCN2CC(O)C(O)C2)cc1.
What is the InChIKey of 4-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]-N'-hydroxybenzenecarboximidamide?
The InChIKey is KPDRRWSCXFKLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c14-13(15-19)9-1-3-10(4-2-9)20-6-5-16-7-11(17)12(18)8-16/h1-4,11-12,17-19H,5-8H2,(H2,14,15).
What are the key properties of 4-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]-N'-hydroxybenzenecarboximidamide?
4-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]-N'-hydroxybenzenecarboximidamide has a molecular weight of 281.31 g/mol, XLogP of -0.80, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 106669736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).