N'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(2-methoxyphenyl)propanediamide

C17H15Br2N3O4 — CID 4555276

IUPACN'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(2-methoxyphenyl)propanediamide
SMILESCOc1ccccc1NC(=O)CC(=O)NN=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H15Br2N3O4/c1-26-14-5-3-2-4-13(14)21-15(23)8-16(24)22-20-9-10-6-11(18)17(25)12(19)7-10/h2-7,9,25H,8H2,1H3,(H,21,23)(H,22,24)
InChIKeyNJLBOHAFLKTMAW-UHFFFAOYSA-N
MW485.13 g/mol
LogP3.40
Rot. Bonds6

About N'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(2-methoxyphenyl)propanediamide

N'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(2-methoxyphenyl)propanediamide (PubChem CID 4555276) has the molecular formula C17H15Br2N3O4 and a molecular weight of 485.13 g/mol. Its IUPAC name is N'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(2-methoxyphenyl)propanediamide.

Molecular Properties

Compound NameN'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(2-methoxyphenyl)propanediamide
PubChem CID4555276
Molecular FormulaC17H15Br2N3O4
Molecular Weight485.13 g/mol
Exact Mass482.94
IUPAC NameN'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(2-methoxyphenyl)propanediamide
SMILESCOc1ccccc1NC(=O)CC(=O)NN=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H15Br2N3O4/c1-26-14-5-3-2-4-13(14)21-15(23)8-16(24)22-20-9-10-6-11(18)17(25)12(19)7-10/h2-7,9,25H,8H2,1H3,(H,21,23)(H,22,24)
InChIKeyNJLBOHAFLKTMAW-UHFFFAOYSA-N
XLogP3.40
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.13
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-bromophenyl)propanediamide
CID 5028132
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135606237
N'-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-N-(2-methoxyphenyl)propanediamide
CID 135625822
N'-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 135788590
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 135607037
N'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3266884
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2,4-dimethylphenyl)propanediamide
CID 135613448
N-(2-bromophenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
CID 135679858
N-(2-bromophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
CID 5136031
N-[(3-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2-(2-methoxyanilino)acetamide
CID 3675951
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 3623426
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 3918466

Frequently Asked Questions

What is the IUPAC name of N'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(2-methoxyphenyl)propanediamide?
The IUPAC name of N'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(2-methoxyphenyl)propanediamide (CID 4555276) is N'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(2-methoxyphenyl)propanediamide.
What is the SMILES notation for N'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(2-methoxyphenyl)propanediamide?
The canonical SMILES for N'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(2-methoxyphenyl)propanediamide is COc1ccccc1NC(=O)CC(=O)NN=Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of N'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(2-methoxyphenyl)propanediamide?
The InChIKey is NJLBOHAFLKTMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Br2N3O4/c1-26-14-5-3-2-4-13(14)21-15(23)8-16(24)22-20-9-10-6-11(18)17(25)12(19)7-10/h2-7,9,25H,8H2,1H3,(H,21,23)(H,22,24).
What are the key properties of N'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(2-methoxyphenyl)propanediamide?
N'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(2-methoxyphenyl)propanediamide has a molecular weight of 485.13 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(2-methoxyphenyl)propanediamide is sourced from PubChem (CID 4555276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).