2-[2-[(E)-1-aminooxy-4-(2,6-dichlorophenyl)-2-methylbut-3-enyl]phenyl]-2-methoxyimino-N-methylacetamide

C21H23Cl2N3O3 — CID 175447541

IUPAC2-[2-[(E)-1-aminooxy-4-(2,6-dichlorophenyl)-2-methylbut-3-enyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)C(=NOC)c1ccccc1C(ON)C(C)/C=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C21H23Cl2N3O3/c1-13(11-12-16-17(22)9-6-10-18(16)23)20(29-24)15-8-5-4-7-14(15)19(26-28-3)21(27)25-2/h4-13,20H,24H2,1-3H3,(H,25,27)/b12-11+,26-19?
InChIKeyAXYOHBCWOFVQSD-MZYJZMRHSA-N
MW436.34 g/mol
LogP4.37
Rot. Bonds8

About 2-[2-[(E)-1-aminooxy-4-(2,6-dichlorophenyl)-2-methylbut-3-enyl]phenyl]-2-methoxyimino-N-methylacetamide

2-[2-[(E)-1-aminooxy-4-(2,6-dichlorophenyl)-2-methylbut-3-enyl]phenyl]-2-methoxyimino-N-methylacetamide (PubChem CID 175447541) has the molecular formula C21H23Cl2N3O3 and a molecular weight of 436.34 g/mol. Its IUPAC name is 2-[2-[(E)-1-aminooxy-4-(2,6-dichlorophenyl)-2-methylbut-3-enyl]phenyl]-2-methoxyimino-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[(E)-1-aminooxy-4-(2,6-dichlorophenyl)-2-methylbut-3-enyl]phenyl]-2-methoxyimino-N-methylacetamide
PubChem CID175447541
Molecular FormulaC21H23Cl2N3O3
Molecular Weight436.34 g/mol
Exact Mass435.11
IUPAC Name2-[2-[(E)-1-aminooxy-4-(2,6-dichlorophenyl)-2-methylbut-3-enyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)C(=NOC)c1ccccc1C(ON)C(C)/C=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C21H23Cl2N3O3/c1-13(11-12-16-17(22)9-6-10-18(16)23)20(29-24)15-8-5-4-7-14(15)19(26-28-3)21(27)25-2/h4-13,20H,24H2,1-3H3,(H,25,27)/b12-11+,26-19?
InChIKeyAXYOHBCWOFVQSD-MZYJZMRHSA-N
XLogP4.37
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[(E)-1-aminooxy-4-(2,6-dichlorophenyl)-2-methylbut-3-enyl]phenyl]-2-methoxyimino-N-methylacetamide with MolForge

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Related Compounds

(2E)-2-[2-[[[(E)-4-(2,6-dichlorophenyl)but-3-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 175178181
(2Z)-2-(2-ethylphenyl)-2-methoxyimino-N-methylacetamide
CID 22886048
2-methoxyimino-2-[2-[1-[(2-methoxyimino-4-methylpent-4-enylidene)amino]oxyethyl]phenyl]-N-methylacetamide
CID 86758337
2-[2-(3,4-dichlorophenoxy)phenyl]-2-methoxyimino-N-methylacetamide
CID 54250767
2-[2-[1,3-benzothiazol-2-yl(hydroxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 174359361
(2E)-2-methoxyimino-N-methyl-2-phenylacetamide
CID 18413242
(2E)-2-[2-[[(E)-4-(2-chlorophenyl)but-3-yn-2-ylideneamino]oxymethyl]-3-methylphenyl]-2-methoxyimino-N-methylacetamide
CID 162385319
(2E)-2-[2-[(3Z)-4-(aminomethylideneamino)-4-(3-chloro-2-methylphenoxy)-3-fluorobuta-1,3-dien-2-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide
CID 173467900
(2E)-2-[2-[(3,5-dichloro-4-methoxyphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 87773755
(2E)-2-methoxyimino-N-methyl-2-[2-[(3-propan-2-yloxyphenoxy)methyl]phenyl]acetamide
CID 22847652
2-[2-[(4-chloronaphthalen-1-yl)oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 54211615
2-[2-[[2-bromo-4-(2,2-dichloroethenyl)phenoxy]methyl]phenyl]-2-methoxyimino-N-methylacetamide
CID 90720391

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-1-aminooxy-4-(2,6-dichlorophenyl)-2-methylbut-3-enyl]phenyl]-2-methoxyimino-N-methylacetamide?
The IUPAC name of 2-[2-[(E)-1-aminooxy-4-(2,6-dichlorophenyl)-2-methylbut-3-enyl]phenyl]-2-methoxyimino-N-methylacetamide (CID 175447541) is 2-[2-[(E)-1-aminooxy-4-(2,6-dichlorophenyl)-2-methylbut-3-enyl]phenyl]-2-methoxyimino-N-methylacetamide.
What is the SMILES notation for 2-[2-[(E)-1-aminooxy-4-(2,6-dichlorophenyl)-2-methylbut-3-enyl]phenyl]-2-methoxyimino-N-methylacetamide?
The canonical SMILES for 2-[2-[(E)-1-aminooxy-4-(2,6-dichlorophenyl)-2-methylbut-3-enyl]phenyl]-2-methoxyimino-N-methylacetamide is CNC(=O)C(=NOC)c1ccccc1C(ON)C(C)/C=C/c1c(Cl)cccc1Cl.
What is the InChIKey of 2-[2-[(E)-1-aminooxy-4-(2,6-dichlorophenyl)-2-methylbut-3-enyl]phenyl]-2-methoxyimino-N-methylacetamide?
The InChIKey is AXYOHBCWOFVQSD-MZYJZMRHSA-N. The full InChI is InChI=1S/C21H23Cl2N3O3/c1-13(11-12-16-17(22)9-6-10-18(16)23)20(29-24)15-8-5-4-7-14(15)19(26-28-3)21(27)25-2/h4-13,20H,24H2,1-3H3,(H,25,27)/b12-11+,26-19?.
What are the key properties of 2-[2-[(E)-1-aminooxy-4-(2,6-dichlorophenyl)-2-methylbut-3-enyl]phenyl]-2-methoxyimino-N-methylacetamide?
2-[2-[(E)-1-aminooxy-4-(2,6-dichlorophenyl)-2-methylbut-3-enyl]phenyl]-2-methoxyimino-N-methylacetamide has a molecular weight of 436.34 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-1-aminooxy-4-(2,6-dichlorophenyl)-2-methylbut-3-enyl]phenyl]-2-methoxyimino-N-methylacetamide is sourced from PubChem (CID 175447541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).