2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

C21H24N2O7 — CID 68553144

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)C(OC)c2ccc3c(c2)OCCO3)cc(OC)c1OC
InChIInChI=1S/C21H24N2O7/c1-25-17-9-13(10-18(26-2)20(17)28-4)12-22-23-21(24)19(27-3)14-5-6-15-16(11-14)30-8-7-29-15/h5-6,9-12,19H,7-8H2,1-4H3,(H,23,24)/b22-12-
InChIKeyRLJCABVBQBZGRI-UUYOSTAYSA-N
MW416.43 g/mol
LogP2.32
Rot. Bonds8

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 68553144) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
PubChem CID68553144
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)C(OC)c2ccc3c(c2)OCCO3)cc(OC)c1OC
InChIInChI=1S/C21H24N2O7/c1-25-17-9-13(10-18(26-2)20(17)28-4)12-22-23-21(24)19(27-3)14-5-6-15-16(11-14)30-8-7-29-15/h5-6,9-12,19H,7-8H2,1-4H3,(H,23,24)/b22-12-
InChIKeyRLJCABVBQBZGRI-UUYOSTAYSA-N
XLogP2.32
TPSA96.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methoxy-2-phenyl-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 17389304
2-[4-(dimethylamino)phenyl]-2-methoxy-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide;ethane;molecular hydrogen
CID 143939286
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide
CID 72537591
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide
CID 3127479
N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-ethoxy-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)acetamide
CID 72537620
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-2-naphthalen-2-ylacetamide
CID 59185962
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-2-methoxy-2-phenylacetamide
CID 68551605
1-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea
CID 92856854
(2S)-2-(4-methoxyanilino)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 5431240
N-[(4-bromo-3,5-dimethoxyphenyl)methylideneamino]-2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-2-methoxyacetamide
CID 72537601
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-1-methoxypropan-2-one
CID 148982106
2-methoxy-2-quinolin-5-yl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 68555578

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide (CID 68553144) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N\NC(=O)C(OC)c2ccc3c(c2)OCCO3)cc(OC)c1OC.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is RLJCABVBQBZGRI-UUYOSTAYSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-25-17-9-13(10-18(26-2)20(17)28-4)12-22-23-21(24)19(27-3)14-5-6-15-16(11-14)30-8-7-29-15/h5-6,9-12,19H,7-8H2,1-4H3,(H,23,24)/b22-12-.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 416.43 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 68553144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).