N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide

C18H17BrN2O5 — CID 39876586

IUPACN-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N/N=C/c2cc3c(cc2Br)OCO3)cc1OC
InChIInChI=1S/C18H17BrN2O5/c1-23-14-4-3-11(5-15(14)24-2)6-18(22)21-20-9-12-7-16-17(8-13(12)19)26-10-25-16/h3-5,7-9H,6,10H2,1-2H3,(H,21,22)/b20-9+
InChIKeyBWQDONXTLUOWHR-AWQFTUOYSA-N
MW421.25 g/mol
LogP2.89
Rot. Bonds6

About N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide

N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 39876586) has the molecular formula C18H17BrN2O5 and a molecular weight of 421.25 g/mol. Its IUPAC name is N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID39876586
Molecular FormulaC18H17BrN2O5
Molecular Weight421.25 g/mol
Exact Mass420.03
IUPAC NameN-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)N/N=C/c2cc3c(cc2Br)OCO3)cc1OC
InChIInChI=1S/C18H17BrN2O5/c1-23-14-4-3-11(5-15(14)24-2)6-18(22)21-20-9-12-7-16-17(8-13(12)19)26-10-25-16/h3-5,7-9H,6,10H2,1-2H3,(H,21,22)/b20-9+
InChIKeyBWQDONXTLUOWHR-AWQFTUOYSA-N
XLogP2.89
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 4149416
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(3,4-dimethoxyphenyl)acetamide
CID 4118668
N-[6-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxohexyl]-3,4-dimethoxybenzamide
CID 3660839
2-(3,4-dimethoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 137122723
N,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide
CID 6162466
N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 135579484
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 137168040
2-(3,4-dimethoxyphenyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135579478
N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 135579470
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 126054556
2-(1,3-benzodioxol-5-yl)-N-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 1280165
2-(1,3-benzodioxol-5-yl)-N-[(E)-(5-bromo-2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135627870

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide (CID 39876586) is N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)N/N=C/c2cc3c(cc2Br)OCO3)cc1OC.
What is the InChIKey of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is BWQDONXTLUOWHR-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H17BrN2O5/c1-23-14-4-3-11(5-15(14)24-2)6-18(22)21-20-9-12-7-16-17(8-13(12)19)26-10-25-16/h3-5,7-9H,6,10H2,1-2H3,(H,21,22)/b20-9+.
What are the key properties of N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide?
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 421.25 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 39876586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).