2-chloro-N'-methoxy-4-[[4-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]methoxy]benzenecarboximidamide

C20H26ClN3O3 — CID 143433843

IUPAC2-chloro-N'-methoxy-4-[[4-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]methoxy]benzenecarboximidamide
SMILESCO/N=C(\N)c1ccc(OCc2oc(C3(C)CCCCC3)nc2C)cc1Cl
InChIInChI=1S/C20H26ClN3O3/c1-13-17(27-19(23-13)20(2)9-5-4-6-10-20)12-26-14-7-8-15(16(21)11-14)18(22)24-25-3/h7-8,11H,4-6,9-10,12H2,1-3H3,(H2,22,24)
InChIKeyUSSONTQMHGTBNY-UHFFFAOYSA-N
MW391.90 g/mol
LogP4.70
Rot. Bonds6

About 2-chloro-N'-methoxy-4-[[4-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]methoxy]benzenecarboximidamide

2-chloro-N'-methoxy-4-[[4-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]methoxy]benzenecarboximidamide (PubChem CID 143433843) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is 2-chloro-N'-methoxy-4-[[4-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]methoxy]benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-N'-methoxy-4-[[4-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]methoxy]benzenecarboximidamide
PubChem CID143433843
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Name2-chloro-N'-methoxy-4-[[4-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]methoxy]benzenecarboximidamide
SMILESCO/N=C(\N)c1ccc(OCc2oc(C3(C)CCCCC3)nc2C)cc1Cl
InChIInChI=1S/C20H26ClN3O3/c1-13-17(27-19(23-13)20(2)9-5-4-6-10-20)12-26-14-7-8-15(16(21)11-14)18(22)24-25-3/h7-8,11H,4-6,9-10,12H2,1-3H3,(H2,22,24)
InChIKeyUSSONTQMHGTBNY-UHFFFAOYSA-N
XLogP4.70
TPSA82.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 54.70
H-Bond Donors ≤ 51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-methoxy-4-[[4-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]methoxy]benzenecarboximidamide?
The IUPAC name of 2-chloro-N'-methoxy-4-[[4-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]methoxy]benzenecarboximidamide (CID 143433843) is 2-chloro-N'-methoxy-4-[[4-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]methoxy]benzenecarboximidamide.
What is the SMILES notation for 2-chloro-N'-methoxy-4-[[4-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]methoxy]benzenecarboximidamide?
The canonical SMILES for 2-chloro-N'-methoxy-4-[[4-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]methoxy]benzenecarboximidamide is CO/N=C(\N)c1ccc(OCc2oc(C3(C)CCCCC3)nc2C)cc1Cl.
What is the InChIKey of 2-chloro-N'-methoxy-4-[[4-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]methoxy]benzenecarboximidamide?
The InChIKey is USSONTQMHGTBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3/c1-13-17(27-19(23-13)20(2)9-5-4-6-10-20)12-26-14-7-8-15(16(21)11-14)18(22)24-25-3/h7-8,11H,4-6,9-10,12H2,1-3H3,(H2,22,24).
What are the key properties of 2-chloro-N'-methoxy-4-[[4-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]methoxy]benzenecarboximidamide?
2-chloro-N'-methoxy-4-[[4-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]methoxy]benzenecarboximidamide has a molecular weight of 391.90 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-methoxy-4-[[4-methyl-2-(1-methylcyclohexyl)-1,3-oxazol-5-yl]methoxy]benzenecarboximidamide is sourced from PubChem (CID 143433843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).