2-(1,3-benzodioxol-5-yl)-N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]acetamide

C20H21IN2O5 — CID 126152150

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]acetamide
SMILESCCOc1cc(/C=N\NC(=O)Cc2ccc3c(c2)OCO3)cc(I)c1OCC
InChIInChI=1S/C20H21IN2O5/c1-3-25-18-9-14(7-15(21)20(18)26-4-2)11-22-23-19(24)10-13-5-6-16-17(8-13)28-12-27-16/h5-9,11H,3-4,10,12H2,1-2H3,(H,23,24)/b22-11-
InChIKeyQGXWWZGRGKOSLC-JJFYIABZSA-N
MW496.30 g/mol
LogP3.51
Rot. Bonds8

About 2-(1,3-benzodioxol-5-yl)-N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]acetamide

2-(1,3-benzodioxol-5-yl)-N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]acetamide (PubChem CID 126152150) has the molecular formula C20H21IN2O5 and a molecular weight of 496.30 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]acetamide
PubChem CID126152150
Molecular FormulaC20H21IN2O5
Molecular Weight496.30 g/mol
Exact Mass496.05
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]acetamide
SMILESCCOc1cc(/C=N\NC(=O)Cc2ccc3c(c2)OCO3)cc(I)c1OCC
InChIInChI=1S/C20H21IN2O5/c1-3-25-18-9-14(7-15(21)20(18)26-4-2)11-22-23-19(24)10-13-5-6-16-17(8-13)28-12-27-16/h5-9,11H,3-4,10,12H2,1-2H3,(H,23,24)/b22-11-
InChIKeyQGXWWZGRGKOSLC-JJFYIABZSA-N
XLogP3.51
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.30
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126367545
N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 6072446
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 126054556
2-(1,3-benzodioxol-5-yl)-N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]acetamide
CID 126168423
2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3668001
2-(1,3-benzodioxol-5-yl)-N-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 21379889
2-(1,3-benzodioxol-5-yl)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]acetamide
CID 126152983
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
CID 137168007
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide
CID 126181546
2-(1,3-benzodioxol-5-ylamino)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]acetamide
CID 4232210
ethyl 2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 98050703
N-[2-[2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 4017798

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]acetamide (CID 126152150) is 2-(1,3-benzodioxol-5-yl)-N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]acetamide is CCOc1cc(/C=N\NC(=O)Cc2ccc3c(c2)OCO3)cc(I)c1OCC.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]acetamide?
The InChIKey is QGXWWZGRGKOSLC-JJFYIABZSA-N. The full InChI is InChI=1S/C20H21IN2O5/c1-3-25-18-9-14(7-15(21)20(18)26-4-2)11-22-23-19(24)10-13-5-6-16-17(8-13)28-12-27-16/h5-9,11H,3-4,10,12H2,1-2H3,(H,23,24)/b22-11-.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]acetamide has a molecular weight of 496.30 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]acetamide is sourced from PubChem (CID 126152150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).