2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide

C18H17IN2O5 — CID 137168007

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)Cc2ccc3c(c2)OCCO3)cc(I)c1O
InChIInChI=1S/C18H17IN2O5/c1-24-16-8-12(6-13(19)18(16)23)10-20-21-17(22)9-11-2-3-14-15(7-11)26-5-4-25-14/h2-3,6-8,10,23H,4-5,9H2,1H3,(H,21,22)/b20-10+
InChIKeyPIHDXZLAEVBMCO-KEBDBYFISA-N
MW468.25 g/mol
LogP2.47
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide (PubChem CID 137168007) has the molecular formula C18H17IN2O5 and a molecular weight of 468.25 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
PubChem CID137168007
Molecular FormulaC18H17IN2O5
Molecular Weight468.25 g/mol
Exact Mass468.02
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)Cc2ccc3c(c2)OCCO3)cc(I)c1O
InChIInChI=1S/C18H17IN2O5/c1-24-16-8-12(6-13(19)18(16)23)10-20-21-17(22)9-11-2-3-14-15(7-11)26-5-4-25-14/h2-3,6-8,10,23H,4-5,9H2,1H3,(H,21,22)/b20-10+
InChIKeyPIHDXZLAEVBMCO-KEBDBYFISA-N
XLogP2.47
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.25
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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
2-(4-bromophenyl)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
CID 135579428
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 137168023
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-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]acetamide
CID 126152150
N-[(E)-(3,5-dibromo-4-methylphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126365212
N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 136758877
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 126054556
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(3,4-dimethoxyphenyl)acetamide
CID 4118668
2-(4-chlorophenyl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 136789448
N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-(4-ethylphenyl)acetamide
CID 137180791
2-(1,3-benzodioxol-5-ylamino)-N-[(E)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]acetamide
CID 46738470

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide (CID 137168007) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)Cc2ccc3c(c2)OCCO3)cc(I)c1O.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is PIHDXZLAEVBMCO-KEBDBYFISA-N. The full InChI is InChI=1S/C18H17IN2O5/c1-24-16-8-12(6-13(19)18(16)23)10-20-21-17(22)9-11-2-3-14-15(7-11)26-5-4-25-14/h2-3,6-8,10,23H,4-5,9H2,1H3,(H,21,22)/b20-10+.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 468.25 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 137168007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).