2-(2,5-dichlorophenoxy)-N'-[(2-ethoxyphenyl)methyl]-N-hydroxy-6-methylpyridine-3-carboximidamide

C22H21Cl2N3O3 — CID 56682010

IUPAC2-(2,5-dichlorophenoxy)-N'-[(2-ethoxyphenyl)methyl]-N-hydroxy-6-methylpyridine-3-carboximidamide
SMILESCCOc1ccccc1C/N=C(\NO)c1ccc(C)nc1Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C22H21Cl2N3O3/c1-3-29-19-7-5-4-6-15(19)13-25-21(27-28)17-10-8-14(2)26-22(17)30-20-12-16(23)9-11-18(20)24/h4-12,28H,3,13H2,1-2H3,(H,25,27)
InChIKeyXNTLRLNIEWLXEI-UHFFFAOYSA-N
MW446.33 g/mol
LogP5.81
Rot. Bonds7

About 2-(2,5-dichlorophenoxy)-N'-[(2-ethoxyphenyl)methyl]-N-hydroxy-6-methylpyridine-3-carboximidamide

2-(2,5-dichlorophenoxy)-N'-[(2-ethoxyphenyl)methyl]-N-hydroxy-6-methylpyridine-3-carboximidamide (PubChem CID 56682010) has the molecular formula C22H21Cl2N3O3 and a molecular weight of 446.33 g/mol. Its IUPAC name is 2-(2,5-dichlorophenoxy)-N'-[(2-ethoxyphenyl)methyl]-N-hydroxy-6-methylpyridine-3-carboximidamide.

Molecular Properties

Compound Name2-(2,5-dichlorophenoxy)-N'-[(2-ethoxyphenyl)methyl]-N-hydroxy-6-methylpyridine-3-carboximidamide
PubChem CID56682010
Molecular FormulaC22H21Cl2N3O3
Molecular Weight446.33 g/mol
Exact Mass445.10
IUPAC Name2-(2,5-dichlorophenoxy)-N'-[(2-ethoxyphenyl)methyl]-N-hydroxy-6-methylpyridine-3-carboximidamide
SMILESCCOc1ccccc1C/N=C(\NO)c1ccc(C)nc1Oc1cc(Cl)ccc1Cl
InChIInChI=1S/C22H21Cl2N3O3/c1-3-29-19-7-5-4-6-15(19)13-25-21(27-28)17-10-8-14(2)26-22(17)30-20-12-16(23)9-11-18(20)24/h4-12,28H,3,13H2,1-2H3,(H,25,27)
InChIKeyXNTLRLNIEWLXEI-UHFFFAOYSA-N
XLogP5.81
TPSA75.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.33
LogP ≤ 55.81
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichlorophenoxy)-N'-[(2-ethoxyphenyl)methyl]-N-hydroxy-6-methylpyridine-3-carboximidamide?
The IUPAC name of 2-(2,5-dichlorophenoxy)-N'-[(2-ethoxyphenyl)methyl]-N-hydroxy-6-methylpyridine-3-carboximidamide (CID 56682010) is 2-(2,5-dichlorophenoxy)-N'-[(2-ethoxyphenyl)methyl]-N-hydroxy-6-methylpyridine-3-carboximidamide.
What is the SMILES notation for 2-(2,5-dichlorophenoxy)-N'-[(2-ethoxyphenyl)methyl]-N-hydroxy-6-methylpyridine-3-carboximidamide?
The canonical SMILES for 2-(2,5-dichlorophenoxy)-N'-[(2-ethoxyphenyl)methyl]-N-hydroxy-6-methylpyridine-3-carboximidamide is CCOc1ccccc1C/N=C(\NO)c1ccc(C)nc1Oc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-(2,5-dichlorophenoxy)-N'-[(2-ethoxyphenyl)methyl]-N-hydroxy-6-methylpyridine-3-carboximidamide?
The InChIKey is XNTLRLNIEWLXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3/c1-3-29-19-7-5-4-6-15(19)13-25-21(27-28)17-10-8-14(2)26-22(17)30-20-12-16(23)9-11-18(20)24/h4-12,28H,3,13H2,1-2H3,(H,25,27).
What are the key properties of 2-(2,5-dichlorophenoxy)-N'-[(2-ethoxyphenyl)methyl]-N-hydroxy-6-methylpyridine-3-carboximidamide?
2-(2,5-dichlorophenoxy)-N'-[(2-ethoxyphenyl)methyl]-N-hydroxy-6-methylpyridine-3-carboximidamide has a molecular weight of 446.33 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichlorophenoxy)-N'-[(2-ethoxyphenyl)methyl]-N-hydroxy-6-methylpyridine-3-carboximidamide is sourced from PubChem (CID 56682010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).