3-chloro-N'-hydroxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide

C13H18ClN3O2 — CID 77048364

IUPAC3-chloro-N'-hydroxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
SMILESCOCC1CCN(c2ccc(C(N)=NO)cc2Cl)C1
InChIInChI=1S/C13H18ClN3O2/c1-19-8-9-4-5-17(7-9)12-3-2-10(6-11(12)14)13(15)16-18/h2-3,6,9,18H,4-5,7-8H2,1H3,(H2,15,16)
InChIKeySNUVSJPAMYXUOT-UHFFFAOYSA-N
MW283.76 g/mol
LogP1.91
Rot. Bonds4

About 3-chloro-N'-hydroxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide

3-chloro-N'-hydroxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide (PubChem CID 77048364) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 3-chloro-N'-hydroxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-N'-hydroxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
PubChem CID77048364
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name3-chloro-N'-hydroxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
SMILESCOCC1CCN(c2ccc(C(N)=NO)cc2Cl)C1
InChIInChI=1S/C13H18ClN3O2/c1-19-8-9-4-5-17(7-9)12-3-2-10(6-11(12)14)13(15)16-18/h2-3,6,9,18H,4-5,7-8H2,1H3,(H2,15,16)
InChIKeySNUVSJPAMYXUOT-UHFFFAOYSA-N
XLogP1.91
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 51.91
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

3-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 64598339
1-[3-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 64599153
3-chloro-4-(3-ethylpiperidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 76984457
3-chloro-N'-hydroxy-4-(3-methoxypiperidin-1-yl)benzenecarboximidamide
CID 102958284
3-chloro-N'-hydroxy-4-(3-propoxypiperidin-1-yl)benzenecarboximidamide
CID 76984144
3-chloro-4-(2,6-dimethylthiomorpholin-4-yl)-N'-hydroxybenzenecarboximidamide
CID 77020681
3-amino-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide
CID 64571235
3-chloro-N'-hydroxy-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide
CID 77073276
4-[3-(aminomethyl)pyrrolidin-1-yl]-3-chlorobenzamide
CID 63092289
3-bromo-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 82799530
N'-hydroxy-4-[4-(methoxymethyl)piperidin-1-yl]-2-methylbenzenecarboximidamide
CID 81278035
3-iodo-4-[3-(methoxymethyl)pyrrolidin-1-yl]aniline
CID 66093163

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-hydroxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide?
The IUPAC name of 3-chloro-N'-hydroxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide (CID 77048364) is 3-chloro-N'-hydroxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-N'-hydroxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-N'-hydroxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide is COCC1CCN(c2ccc(C(N)=NO)cc2Cl)C1.
What is the InChIKey of 3-chloro-N'-hydroxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide?
The InChIKey is SNUVSJPAMYXUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-19-8-9-4-5-17(7-9)12-3-2-10(6-11(12)14)13(15)16-18/h2-3,6,9,18H,4-5,7-8H2,1H3,(H2,15,16).
What are the key properties of 3-chloro-N'-hydroxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide?
3-chloro-N'-hydroxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide has a molecular weight of 283.76 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-hydroxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 77048364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).