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

C18H17Br2N3O4 — CID 4011727

IUPACN'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide
SMILESCCOc1ccc(NC(=O)CC(=O)NN=Cc2cc(Br)c(O)c(Br)c2)cc1
InChIInChI=1S/C18H17Br2N3O4/c1-2-27-13-5-3-12(4-6-13)22-16(24)9-17(25)23-21-10-11-7-14(19)18(26)15(20)8-11/h3-8,10,26H,2,9H2,1H3,(H,22,24)(H,23,25)
InChIKeyXHXKOGQLKQEXNL-UHFFFAOYSA-N
MW499.16 g/mol
LogP3.79
Rot. Bonds7

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

N'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide (PubChem CID 4011727) has the molecular formula C18H17Br2N3O4 and a molecular weight of 499.16 g/mol. Its IUPAC name is N'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide.

Molecular Properties

Compound NameN'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide
PubChem CID4011727
Molecular FormulaC18H17Br2N3O4
Molecular Weight499.16 g/mol
Exact Mass496.96
IUPAC NameN'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide
SMILESCCOc1ccc(NC(=O)CC(=O)NN=Cc2cc(Br)c(O)c(Br)c2)cc1
InChIInChI=1S/C18H17Br2N3O4/c1-2-27-13-5-3-12(4-6-13)22-16(24)9-17(25)23-21-10-11-7-14(19)18(26)15(20)8-11/h3-8,10,26H,2,9H2,1H3,(H,22,24)(H,23,25)
InChIKeyXHXKOGQLKQEXNL-UHFFFAOYSA-N
XLogP3.79
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.16
LogP ≤ 53.79
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'-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 135788590
N'-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3985767
N-(4-ethoxyphenyl)-N'-[(3-hydroxyphenyl)methylideneamino]propanediamide
CID 4299291
N'-[(3-bromo-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3495978
N'-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3883682
N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3297181
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3269751
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 4017540
N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide
CID 4540205
N-(4-ethoxyphenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]propanediamide
CID 135607551
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 135607037
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 4552936

Frequently Asked Questions

What is the IUPAC name of N'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide?
The IUPAC name of N'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide (CID 4011727) is N'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide.
What is the SMILES notation for N'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide?
The canonical SMILES for N'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide is CCOc1ccc(NC(=O)CC(=O)NN=Cc2cc(Br)c(O)c(Br)c2)cc1.
What is the InChIKey of N'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide?
The InChIKey is XHXKOGQLKQEXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Br2N3O4/c1-2-27-13-5-3-12(4-6-13)22-16(24)9-17(25)23-21-10-11-7-14(19)18(26)15(20)8-11/h3-8,10,26H,2,9H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide?
N'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide has a molecular weight of 499.16 g/mol, XLogP of 3.79, 7 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-(4-ethoxyphenyl)propanediamide is sourced from PubChem (CID 4011727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).