4-chloro-N'-hydroxy-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarboximidamide

C14H20ClN3O3 — CID 114777065

IUPAC4-chloro-N'-hydroxy-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarboximidamide
SMILESCC1(C)CN(c2cc(Cl)ccc2/C(N)=N/O)CC(CO)O1
InChIInChI=1S/C14H20ClN3O3/c1-14(2)8-18(6-10(7-19)21-14)12-5-9(15)3-4-11(12)13(16)17-20/h3-5,10,19-20H,6-8H2,1-2H3,(H2,16,17)
InChIKeyCFDQLLCTIUHYPI-UHFFFAOYSA-N
MW313.79 g/mol
LogP1.41
Rot. Bonds3

About 4-chloro-N'-hydroxy-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarboximidamide

4-chloro-N'-hydroxy-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarboximidamide (PubChem CID 114777065) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is 4-chloro-N'-hydroxy-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-N'-hydroxy-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarboximidamide
PubChem CID114777065
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name4-chloro-N'-hydroxy-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarboximidamide
SMILESCC1(C)CN(c2cc(Cl)ccc2/C(N)=N/O)CC(CO)O1
InChIInChI=1S/C14H20ClN3O3/c1-14(2)8-18(6-10(7-19)21-14)12-5-9(15)3-4-11(12)13(16)17-20/h3-5,10,19-20H,6-8H2,1-2H3,(H2,16,17)
InChIKeyCFDQLLCTIUHYPI-UHFFFAOYSA-N
XLogP1.41
TPSA91.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-chloro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarboximidamide
CID 114777109
[4-[2-(aminomethyl)-4-chlorophenyl]-6,6-dimethylmorpholin-2-yl]methanol
CID 114776297
4-chloro-2-(3,4-dimethylpyrrolidin-1-yl)-N'-hydroxybenzenecarboximidamide
CID 79187962
4-bromo-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide
CID 114903570
[4-(4-chloro-2-nitrophenyl)-6,6-dimethylmorpholin-2-yl]methanol
CID 114779472
4-chloro-N'-hydroxy-2-(3,3,4-trimethylpiperazin-1-yl)benzenecarboximidamide
CID 77000793
4-amino-3-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzamide
CID 114776221
5-fluoro-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarbothioamide
CID 114776979
4-chloro-N'-hydroxy-2-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide
CID 114678753
1-[3-chloro-4-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]phenyl]ethanol
CID 114777393
1-[3-chloro-4-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]phenyl]ethanone
CID 114777207
[4-[2-chloro-4-(methylaminomethyl)phenyl]-6,6-dimethylmorpholin-2-yl]methanol
CID 114777539

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-hydroxy-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarboximidamide?
The IUPAC name of 4-chloro-N'-hydroxy-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarboximidamide (CID 114777065) is 4-chloro-N'-hydroxy-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarboximidamide.
What is the SMILES notation for 4-chloro-N'-hydroxy-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarboximidamide?
The canonical SMILES for 4-chloro-N'-hydroxy-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarboximidamide is CC1(C)CN(c2cc(Cl)ccc2/C(N)=N/O)CC(CO)O1.
What is the InChIKey of 4-chloro-N'-hydroxy-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarboximidamide?
The InChIKey is CFDQLLCTIUHYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-14(2)8-18(6-10(7-19)21-14)12-5-9(15)3-4-11(12)13(16)17-20/h3-5,10,19-20H,6-8H2,1-2H3,(H2,16,17).
What are the key properties of 4-chloro-N'-hydroxy-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarboximidamide?
4-chloro-N'-hydroxy-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarboximidamide has a molecular weight of 313.79 g/mol, XLogP of 1.41, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-hydroxy-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]benzenecarboximidamide is sourced from PubChem (CID 114777065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).