N-benzyl-N-tert-butyl-2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetamide

C22H27ClN2O4 — CID 2440644

IUPACN-benzyl-N-tert-butyl-2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetamide
SMILESCOc1cc(C=NOCC(=O)N(Cc2ccccc2)C(C)(C)C)cc(Cl)c1OC
InChIInChI=1S/C22H27ClN2O4/c1-22(2,3)25(14-16-9-7-6-8-10-16)20(26)15-29-24-13-17-11-18(23)21(28-5)19(12-17)27-4/h6-13H,14-15H2,1-5H3
InChIKeyJZGXYTCYRVDBQG-UHFFFAOYSA-N
MW418.92 g/mol
LogP4.53
Rot. Bonds8

About N-benzyl-N-tert-butyl-2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetamide

N-benzyl-N-tert-butyl-2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetamide (PubChem CID 2440644) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is N-benzyl-N-tert-butyl-2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetamide.

Molecular Properties

Compound NameN-benzyl-N-tert-butyl-2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetamide
PubChem CID2440644
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC NameN-benzyl-N-tert-butyl-2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetamide
SMILESCOc1cc(C=NOCC(=O)N(Cc2ccccc2)C(C)(C)C)cc(Cl)c1OC
InChIInChI=1S/C22H27ClN2O4/c1-22(2,3)25(14-16-9-7-6-8-10-16)20(26)15-29-24-13-17-11-18(23)21(28-5)19(12-17)27-4/h6-13H,14-15H2,1-5H3
InChIKeyJZGXYTCYRVDBQG-UHFFFAOYSA-N
XLogP4.53
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 54.53
H-Bond Donors ≤ 50
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'}

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Related Compounds

2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N,N-di(propan-2-yl)acetamide
CID 7702937
2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetic acid
CID 77013358
1-(azepan-1-yl)-2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyethanone
CID 7702672
2-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]oxy-N-(2-methoxyphenyl)acetamide
CID 7706874
(Z)-1-(3-chloro-4,5-dimethoxyphenyl)-N-[(4-chlorophenyl)methoxy]methanimine
CID 7702644
methyl 4-[[2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate
CID 7702814
2-[(E)-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]oxy-N-phenylacetamide
CID 126373978
methyl 2-[[2-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]oxyacetyl]amino]benzoate
CID 7706881
2-[(E)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 24608098
2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 7702948
2-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxy-N-(cyclohexylcarbamoyl)acetamide
CID 7702990
(E)-N-benzyl-3-(3-chloro-4,5-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 34907243

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-tert-butyl-2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetamide?
The IUPAC name of N-benzyl-N-tert-butyl-2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetamide (CID 2440644) is N-benzyl-N-tert-butyl-2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetamide.
What is the SMILES notation for N-benzyl-N-tert-butyl-2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetamide?
The canonical SMILES for N-benzyl-N-tert-butyl-2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetamide is COc1cc(C=NOCC(=O)N(Cc2ccccc2)C(C)(C)C)cc(Cl)c1OC.
What is the InChIKey of N-benzyl-N-tert-butyl-2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetamide?
The InChIKey is JZGXYTCYRVDBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4/c1-22(2,3)25(14-16-9-7-6-8-10-16)20(26)15-29-24-13-17-11-18(23)21(28-5)19(12-17)27-4/h6-13H,14-15H2,1-5H3.
What are the key properties of N-benzyl-N-tert-butyl-2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetamide?
N-benzyl-N-tert-butyl-2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetamide has a molecular weight of 418.92 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-tert-butyl-2-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]oxyacetamide is sourced from PubChem (CID 2440644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).