N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide

C19H20BrN3O5 — CID 135606237

IUPACN'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
SMILESCOc1ccccc1NC(=O)CCC(=O)N/N=C/c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C19H20BrN3O5/c1-27-15-6-4-3-5-14(15)22-17(24)7-8-18(25)23-21-11-12-9-13(20)19(26)16(10-12)28-2/h3-6,9-11,26H,7-8H2,1-2H3,(H,22,24)(H,23,25)/b21-11+
InChIKeyWVKWMPMWIHDLHE-SRZZPIQSSA-N
MW450.29 g/mol
LogP3.04
Rot. Bonds8

About N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide

N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide (PubChem CID 135606237) has the molecular formula C19H20BrN3O5 and a molecular weight of 450.29 g/mol. Its IUPAC name is N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide.

Molecular Properties

Compound NameN'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
PubChem CID135606237
Molecular FormulaC19H20BrN3O5
Molecular Weight450.29 g/mol
Exact Mass449.06
IUPAC NameN'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
SMILESCOc1ccccc1NC(=O)CCC(=O)N/N=C/c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C19H20BrN3O5/c1-27-15-6-4-3-5-14(15)22-17(24)7-8-18(25)23-21-11-12-9-13(20)19(26)16(10-12)28-2/h3-6,9-11,26H,7-8H2,1-2H3,(H,22,24)(H,23,25)/b21-11+
InChIKeyWVKWMPMWIHDLHE-SRZZPIQSSA-N
XLogP3.04
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-methylphenyl)butanediamide
CID 3266884
N'-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-N-(2-methoxyphenyl)propanediamide
CID 4555276
N'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-bromophenyl)propanediamide
CID 5028132
N'-[(3-bromo-4,5-diethoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 3623426
N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 3985919
N,N'-bis[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 4631848
N,N'-bis[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]decanediamide
CID 135607142
N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135684476
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135684538
N'-[(E)-(4-hydroxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135788644
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]undecanamide
CID 135684513
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]dodecanamide
CID 4163229

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide?
The IUPAC name of N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide (CID 135606237) is N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide.
What is the SMILES notation for N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide?
The canonical SMILES for N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide is COc1ccccc1NC(=O)CCC(=O)N/N=C/c1cc(Br)c(O)c(OC)c1.
What is the InChIKey of N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide?
The InChIKey is WVKWMPMWIHDLHE-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H20BrN3O5/c1-27-15-6-4-3-5-14(15)22-17(24)7-8-18(25)23-21-11-12-9-13(20)19(26)16(10-12)28-2/h3-6,9-11,26H,7-8H2,1-2H3,(H,22,24)(H,23,25)/b21-11+.
What are the key properties of N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide?
N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide has a molecular weight of 450.29 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide is sourced from PubChem (CID 135606237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).