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

C17H15BrN2O4 — CID 4149416

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NN=Cc2cc3c(cc2Br)OCO3)cc1
InChIInChI=1S/C17H15BrN2O4/c1-22-13-4-2-11(3-5-13)6-17(21)20-19-9-12-7-15-16(8-14(12)18)24-10-23-15/h2-5,7-9H,6,10H2,1H3,(H,20,21)
InChIKeyOPEHWXPAYUSELN-UHFFFAOYSA-N
MW391.22 g/mol
LogP2.88
Rot. Bonds5

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

N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide (PubChem CID 4149416) has the molecular formula C17H15BrN2O4 and a molecular weight of 391.22 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
PubChem CID4149416
Molecular FormulaC17H15BrN2O4
Molecular Weight391.22 g/mol
Exact Mass390.02
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NN=Cc2cc3c(cc2Br)OCO3)cc1
InChIInChI=1S/C17H15BrN2O4/c1-22-13-4-2-11(3-5-13)6-17(21)20-19-9-12-7-15-16(8-14(12)18)24-10-23-15/h2-5,7-9H,6,10H2,1H3,(H,20,21)
InChIKeyOPEHWXPAYUSELN-UHFFFAOYSA-N
XLogP2.88
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 39876586
N,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide
CID 6162466
N-[(Z)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 136789403
N-[(Z)-(3-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-ethoxyphenyl)acetamide
CID 137145842
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide
CID 3887522
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3-chlorophenoxy)acetamide
CID 1368198
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 137127270
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide
CID 126366784
N-(1,3-benzodioxol-5-ylmethylideneamino)-4-(4-methoxyphenyl)butanamide
CID 4069499
N-[(E)-(5-bromofuran-2-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 21208726
N-[6-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-6-oxohexyl]-3,4-dimethoxybenzamide
CID 3660839
N-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 110515468

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide (CID 4149416) is N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)NN=Cc2cc3c(cc2Br)OCO3)cc1.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide?
The InChIKey is OPEHWXPAYUSELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O4/c1-22-13-4-2-11(3-5-13)6-17(21)20-19-9-12-7-15-16(8-14(12)18)24-10-23-15/h2-5,7-9H,6,10H2,1H3,(H,20,21).
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide?
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide has a molecular weight of 391.22 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 4149416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).