N-[(E)-(3,5-dibromo-4-methylphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C18H16Br2N2O3 — CID 126365212

IUPACN-[(E)-(3,5-dibromo-4-methylphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCc1c(Br)cc(/C=N/NC(=O)Cc2ccc3c(c2)OCCO3)cc1Br
InChIInChI=1S/C18H16Br2N2O3/c1-11-14(19)6-13(7-15(11)20)10-21-22-18(23)9-12-2-3-16-17(8-12)25-5-4-24-16/h2-3,6-8,10H,4-5,9H2,1H3,(H,22,23)/b21-10+
InChIKeyDAXVKUMEZQKYSF-UFFVCSGVSA-N
MW468.15 g/mol
LogP3.98
Rot. Bonds4

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

N-[(E)-(3,5-dibromo-4-methylphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 126365212) has the molecular formula C18H16Br2N2O3 and a molecular weight of 468.15 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-4-methylphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-4-methylphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID126365212
Molecular FormulaC18H16Br2N2O3
Molecular Weight468.15 g/mol
Exact Mass465.95
IUPAC NameN-[(E)-(3,5-dibromo-4-methylphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCc1c(Br)cc(/C=N/NC(=O)Cc2ccc3c(c2)OCCO3)cc1Br
InChIInChI=1S/C18H16Br2N2O3/c1-11-14(19)6-13(7-15(11)20)10-21-22-18(23)9-12-2-3-16-17(8-12)25-5-4-24-16/h2-3,6-8,10H,4-5,9H2,1H3,(H,22,23)/b21-10+
InChIKeyDAXVKUMEZQKYSF-UFFVCSGVSA-N
XLogP3.98
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.15
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 137168023
N-[(3,5-dibromo-4-methylphenyl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 3345435
2-(4-bromophenyl)-N-[(Z)-(3,5-dibromo-4-methylphenyl)methylideneamino]acetamide
CID 19061362
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126371261
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]acetamide
CID 137180746
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
CID 137168007
N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126367545
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]acetamide
CID 137180706
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
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 137127270
2-(1,3-benzodioxol-5-yl)-N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3668001

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-4-methylphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of N-[(E)-(3,5-dibromo-4-methylphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 126365212) is N-[(E)-(3,5-dibromo-4-methylphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-4-methylphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-4-methylphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is Cc1c(Br)cc(/C=N/NC(=O)Cc2ccc3c(c2)OCCO3)cc1Br.
What is the InChIKey of N-[(E)-(3,5-dibromo-4-methylphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is DAXVKUMEZQKYSF-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H16Br2N2O3/c1-11-14(19)6-13(7-15(11)20)10-21-22-18(23)9-12-2-3-16-17(8-12)25-5-4-24-16/h2-3,6-8,10H,4-5,9H2,1H3,(H,22,23)/b21-10+.
What are the key properties of N-[(E)-(3,5-dibromo-4-methylphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
N-[(E)-(3,5-dibromo-4-methylphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 468.15 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-4-methylphenyl)methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 126365212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).