N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide

C17H16BrN3O4 — CID 135684236

IUPACN'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide
SMILESCOc1cccc(NC(=O)CC(=O)N/N=C/c2cc(Br)ccc2O)c1
InChIInChI=1S/C17H16BrN3O4/c1-25-14-4-2-3-13(8-14)20-16(23)9-17(24)21-19-10-11-7-12(18)5-6-15(11)22/h2-8,10,22H,9H2,1H3,(H,20,23)(H,21,24)/b19-10+
InChIKeySYDVZZOREDRKKF-VXLYETTFSA-N
MW406.24 g/mol
LogP2.64
Rot. Bonds6

About N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide

N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide (PubChem CID 135684236) has the molecular formula C17H16BrN3O4 and a molecular weight of 406.24 g/mol. Its IUPAC name is N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide.

Molecular Properties

Compound NameN'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide
PubChem CID135684236
Molecular FormulaC17H16BrN3O4
Molecular Weight406.24 g/mol
Exact Mass405.03
IUPAC NameN'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide
SMILESCOc1cccc(NC(=O)CC(=O)N/N=C/c2cc(Br)ccc2O)c1
InChIInChI=1S/C17H16BrN3O4/c1-25-14-4-2-3-13(8-14)20-16(23)9-17(24)21-19-10-11-7-12(18)5-6-15(11)22/h2-8,10,22H,9H2,1H3,(H,20,23)(H,21,24)/b19-10+
InChIKeySYDVZZOREDRKKF-VXLYETTFSA-N
XLogP2.64
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 135650786
N'-[(2,5-dimethoxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide
CID 3295281
N-(3-methoxyphenyl)-N'-[(3-methoxyphenyl)methylideneamino]propanediamide
CID 4042396
N-(3-methoxyphenyl)-N'-(naphthalen-1-ylmethylideneamino)propanediamide
CID 5227321
N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)propanediamide
CID 3297181
N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 135821656
N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(2-bromophenyl)propanediamide
CID 3398684
2-(4-bromoanilino)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135678709
N'-[(3-bromophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 5139780
N'-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3460234
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(3-bromophenoxy)acetamide
CID 135419615
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 135752411

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide?
The IUPAC name of N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide (CID 135684236) is N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide.
What is the SMILES notation for N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide?
The canonical SMILES for N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide is COc1cccc(NC(=O)CC(=O)N/N=C/c2cc(Br)ccc2O)c1.
What is the InChIKey of N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide?
The InChIKey is SYDVZZOREDRKKF-VXLYETTFSA-N. The full InChI is InChI=1S/C17H16BrN3O4/c1-25-14-4-2-3-13(8-14)20-16(23)9-17(24)21-19-10-11-7-12(18)5-6-15(11)22/h2-8,10,22H,9H2,1H3,(H,20,23)(H,21,24)/b19-10+.
What are the key properties of N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide?
N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide has a molecular weight of 406.24 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-methoxyphenyl)propanediamide is sourced from PubChem (CID 135684236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).