N'-hydroxy-2-(1-methylpyrrolidin-3-yl)oxybenzenecarboximidamide

C12H17N3O2 — CID 112741333

IUPACN'-hydroxy-2-(1-methylpyrrolidin-3-yl)oxybenzenecarboximidamide
SMILESCN1CCC(Oc2ccccc2/C(N)=N/O)C1
InChIInChI=1S/C12H17N3O2/c1-15-7-6-9(8-15)17-11-5-3-2-4-10(11)12(13)14-16/h2-5,9,16H,6-8H2,1H3,(H2,13,14)
InChIKeyLEANYOWERCIMQW-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.86
Rot. Bonds3

About N'-hydroxy-2-(1-methylpyrrolidin-3-yl)oxybenzenecarboximidamide

N'-hydroxy-2-(1-methylpyrrolidin-3-yl)oxybenzenecarboximidamide (PubChem CID 112741333) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is N'-hydroxy-2-(1-methylpyrrolidin-3-yl)oxybenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(1-methylpyrrolidin-3-yl)oxybenzenecarboximidamide
PubChem CID112741333
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC NameN'-hydroxy-2-(1-methylpyrrolidin-3-yl)oxybenzenecarboximidamide
SMILESCN1CCC(Oc2ccccc2/C(N)=N/O)C1
InChIInChI=1S/C12H17N3O2/c1-15-7-6-9(8-15)17-11-5-3-2-4-10(11)12(13)14-16/h2-5,9,16H,6-8H2,1H3,(H2,13,14)
InChIKeyLEANYOWERCIMQW-UHFFFAOYSA-N
XLogP0.86
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-bromo-N'-hydroxy-2-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide
CID 114892765
2-(1-methylpiperidin-4-yl)oxybenzoic acid
CID 39203185
2-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide;hydrochloride
CID 82240674
2-bromo-3-fluoro-N'-hydroxy-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide
CID 107536190
2-[2-(1-methylpyrrolidin-3-yl)oxyphenyl]ethanamine
CID 117095351
2-methoxy-3-(1-methylpyrrolidin-3-yl)oxybenzoic acid
CID 115005109
5-bromo-2-(1-methylpyrrolidin-3-yl)oxybenzenecarbothioamide
CID 112741320
N'-hydroxy-2-(1-methylpyrrolidin-3-yl)oxypyrimidine-4-carboximidamide
CID 136949020
2-(1-methylazepan-4-yl)oxybenzoic acid
CID 117053972
2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-N'-hydroxybenzenecarboximidamide
CID 79902453
N'-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-yloxy)benzenecarboximidamide
CID 43200026
N'-hydroxy-2-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]benzenecarboximidamide
CID 114515915

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-(1-methylpyrrolidin-3-yl)oxybenzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-(1-methylpyrrolidin-3-yl)oxybenzenecarboximidamide (CID 112741333) is N'-hydroxy-2-(1-methylpyrrolidin-3-yl)oxybenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-(1-methylpyrrolidin-3-yl)oxybenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-(1-methylpyrrolidin-3-yl)oxybenzenecarboximidamide is CN1CCC(Oc2ccccc2/C(N)=N/O)C1.
What is the InChIKey of N'-hydroxy-2-(1-methylpyrrolidin-3-yl)oxybenzenecarboximidamide?
The InChIKey is LEANYOWERCIMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-15-7-6-9(8-15)17-11-5-3-2-4-10(11)12(13)14-16/h2-5,9,16H,6-8H2,1H3,(H2,13,14).
What are the key properties of N'-hydroxy-2-(1-methylpyrrolidin-3-yl)oxybenzenecarboximidamide?
N'-hydroxy-2-(1-methylpyrrolidin-3-yl)oxybenzenecarboximidamide has a molecular weight of 235.29 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(1-methylpyrrolidin-3-yl)oxybenzenecarboximidamide is sourced from PubChem (CID 112741333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).