N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]dodecanamide

C20H31BrN2O3 — CID 4163229

IUPACN-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]dodecanamide
SMILESCCCCCCCCCCCC(=O)NN=Cc1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C20H31BrN2O3/c1-3-4-5-6-7-8-9-10-11-12-19(24)23-22-15-16-13-17(21)20(25)18(14-16)26-2/h13-15,25H,3-12H2,1-2H3,(H,23,24)
InChIKeyTXORFYSJFNSETH-UHFFFAOYSA-N
MW427.38 g/mol
LogP5.53
Rot. Bonds13

About N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]dodecanamide

N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]dodecanamide (PubChem CID 4163229) has the molecular formula C20H31BrN2O3 and a molecular weight of 427.38 g/mol. Its IUPAC name is N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]dodecanamide.

Molecular Properties

Compound NameN-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]dodecanamide
PubChem CID4163229
Molecular FormulaC20H31BrN2O3
Molecular Weight427.38 g/mol
Exact Mass426.15
IUPAC NameN-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]dodecanamide
SMILESCCCCCCCCCCCC(=O)NN=Cc1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C20H31BrN2O3/c1-3-4-5-6-7-8-9-10-11-12-19(24)23-22-15-16-13-17(21)20(25)18(14-16)26-2/h13-15,25H,3-12H2,1-2H3,(H,23,24)
InChIKeyTXORFYSJFNSETH-UHFFFAOYSA-N
XLogP5.53
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.38
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]octanamide
CID 135717310
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]undecanamide
CID 135684513
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)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135606237
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135683422
ethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135478861
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 137122722
N,N'-bis[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]heptanediamide
CID 6113773
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]nonanediamide
CID 98542039
N'-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)butanediamide
CID 3266884
N-[3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 3268350

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]dodecanamide?
The IUPAC name of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]dodecanamide (CID 4163229) is N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]dodecanamide.
What is the SMILES notation for N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]dodecanamide?
The canonical SMILES for N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]dodecanamide is CCCCCCCCCCCC(=O)NN=Cc1cc(Br)c(O)c(OC)c1.
What is the InChIKey of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]dodecanamide?
The InChIKey is TXORFYSJFNSETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrN2O3/c1-3-4-5-6-7-8-9-10-11-12-19(24)23-22-15-16-13-17(21)20(25)18(14-16)26-2/h13-15,25H,3-12H2,1-2H3,(H,23,24).
What are the key properties of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]dodecanamide?
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]dodecanamide has a molecular weight of 427.38 g/mol, XLogP of 5.53, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]dodecanamide is sourced from PubChem (CID 4163229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).