2-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,5-dimethoxy-4-methylphenyl)methylideneamino]-2-ethoxyacetamide

C22H26N2O6 — CID 72537518

IUPAC2-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,5-dimethoxy-4-methylphenyl)methylideneamino]-2-ethoxyacetamide
SMILESCCOC(C(=O)NN=Cc1cc(OC)c(C)c(OC)c1)c1cccc2c1OCCO2
InChIInChI=1S/C22H26N2O6/c1-5-28-21(16-7-6-8-17-20(16)30-10-9-29-17)22(25)24-23-13-15-11-18(26-3)14(2)19(12-15)27-4/h6-8,11-13,21H,5,9-10H2,1-4H3,(H,24,25)
InChIKeyUSHFPZDJWKDKAL-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.01
Rot. Bonds8

About 2-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,5-dimethoxy-4-methylphenyl)methylideneamino]-2-ethoxyacetamide

2-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,5-dimethoxy-4-methylphenyl)methylideneamino]-2-ethoxyacetamide (PubChem CID 72537518) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,5-dimethoxy-4-methylphenyl)methylideneamino]-2-ethoxyacetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,5-dimethoxy-4-methylphenyl)methylideneamino]-2-ethoxyacetamide
PubChem CID72537518
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,5-dimethoxy-4-methylphenyl)methylideneamino]-2-ethoxyacetamide
SMILESCCOC(C(=O)NN=Cc1cc(OC)c(C)c(OC)c1)c1cccc2c1OCCO2
InChIInChI=1S/C22H26N2O6/c1-5-28-21(16-7-6-8-17-20(16)30-10-9-29-17)22(25)24-23-13-15-11-18(26-3)14(2)19(12-15)27-4/h6-8,11-13,21H,5,9-10H2,1-4H3,(H,24,25)
InChIKeyUSHFPZDJWKDKAL-UHFFFAOYSA-N
XLogP3.01
TPSA87.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(E)-(3,5-dimethoxy-4-methylphenyl)methylideneamino]-2-ethoxyacetamide
CID 59185858
N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-ethoxyacetamide
CID 72537608
N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide
CID 72537620
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 68553144
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide
CID 72537591
ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate
CID 171213622
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-[4-(dimethylamino)phenyl]-2-ethoxyacetamide
CID 59185959
N-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-3-methyl-1-benzofuran-2-carboxamide
CID 9464476
3,4-dimethoxy-N-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]benzamide
CID 9232627
4-hydroxy-N-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]benzamide
CID 9072934
2-(benzenesulfonamido)-N-[(Z)-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]acetamide
CID 9237986
2-(2,3-dihydro-1,4-benzodioxin-5-ylamino)-N-(2-methoxy-5-methylphenyl)acetamide
CID 47064346

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,5-dimethoxy-4-methylphenyl)methylideneamino]-2-ethoxyacetamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,5-dimethoxy-4-methylphenyl)methylideneamino]-2-ethoxyacetamide (CID 72537518) is 2-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,5-dimethoxy-4-methylphenyl)methylideneamino]-2-ethoxyacetamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,5-dimethoxy-4-methylphenyl)methylideneamino]-2-ethoxyacetamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,5-dimethoxy-4-methylphenyl)methylideneamino]-2-ethoxyacetamide is CCOC(C(=O)NN=Cc1cc(OC)c(C)c(OC)c1)c1cccc2c1OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,5-dimethoxy-4-methylphenyl)methylideneamino]-2-ethoxyacetamide?
The InChIKey is USHFPZDJWKDKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-5-28-21(16-7-6-8-17-20(16)30-10-9-29-17)22(25)24-23-13-15-11-18(26-3)14(2)19(12-15)27-4/h6-8,11-13,21H,5,9-10H2,1-4H3,(H,24,25).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,5-dimethoxy-4-methylphenyl)methylideneamino]-2-ethoxyacetamide?
2-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,5-dimethoxy-4-methylphenyl)methylideneamino]-2-ethoxyacetamide has a molecular weight of 414.46 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[(3,5-dimethoxy-4-methylphenyl)methylideneamino]-2-ethoxyacetamide is sourced from PubChem (CID 72537518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).