3-chloro-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N'-hydroxy-5-methylbenzenecarboximidamide

C14H19ClN2O4 — CID 86646461

IUPAC3-chloro-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N'-hydroxy-5-methylbenzenecarboximidamide
SMILESCc1cc(C(N)=NO)cc(Cl)c1OC[C@@H]1COC(C)(C)O1
InChIInChI=1S/C14H19ClN2O4/c1-8-4-9(13(16)17-18)5-11(15)12(8)19-6-10-7-20-14(2,3)21-10/h4-5,10,18H,6-7H2,1-3H3,(H2,16,17)/t10-/m1/s1
InChIKeyOCFBLRNDLPNVKY-SNVBAGLBSA-N
MW314.77 g/mol
LogP2.27
Rot. Bonds4

About 3-chloro-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N'-hydroxy-5-methylbenzenecarboximidamide

3-chloro-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N'-hydroxy-5-methylbenzenecarboximidamide (PubChem CID 86646461) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is 3-chloro-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N'-hydroxy-5-methylbenzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N'-hydroxy-5-methylbenzenecarboximidamide
PubChem CID86646461
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Name3-chloro-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N'-hydroxy-5-methylbenzenecarboximidamide
SMILESCc1cc(C(N)=NO)cc(Cl)c1OC[C@@H]1COC(C)(C)O1
InChIInChI=1S/C14H19ClN2O4/c1-8-4-9(13(16)17-18)5-11(15)12(8)19-6-10-7-20-14(2,3)21-10/h4-5,10,18H,6-7H2,1-3H3,(H2,16,17)/t10-/m1/s1
InChIKeyOCFBLRNDLPNVKY-SNVBAGLBSA-N
XLogP2.27
TPSA86.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.27
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N'-hydroxy-5-methylbenzenecarboximidamide?
The IUPAC name of 3-chloro-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N'-hydroxy-5-methylbenzenecarboximidamide (CID 86646461) is 3-chloro-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N'-hydroxy-5-methylbenzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N'-hydroxy-5-methylbenzenecarboximidamide?
The canonical SMILES for 3-chloro-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N'-hydroxy-5-methylbenzenecarboximidamide is Cc1cc(C(N)=NO)cc(Cl)c1OC[C@@H]1COC(C)(C)O1.
What is the InChIKey of 3-chloro-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N'-hydroxy-5-methylbenzenecarboximidamide?
The InChIKey is OCFBLRNDLPNVKY-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H19ClN2O4/c1-8-4-9(13(16)17-18)5-11(15)12(8)19-6-10-7-20-14(2,3)21-10/h4-5,10,18H,6-7H2,1-3H3,(H2,16,17)/t10-/m1/s1.
What are the key properties of 3-chloro-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N'-hydroxy-5-methylbenzenecarboximidamide?
3-chloro-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N'-hydroxy-5-methylbenzenecarboximidamide has a molecular weight of 314.77 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N'-hydroxy-5-methylbenzenecarboximidamide is sourced from PubChem (CID 86646461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).