N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(4-methylanilino)butanamide

C18H19Br2N3O2 — CID 135478331

IUPACN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(4-methylanilino)butanamide
SMILESCc1ccc(NCCCC(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1
InChIInChI=1S/C18H19Br2N3O2/c1-12-4-6-15(7-5-12)21-8-2-3-17(24)23-22-11-13-9-14(19)10-16(20)18(13)25/h4-7,9-11,21,25H,2-3,8H2,1H3,(H,23,24)/b22-11+
InChIKeyQUFJJRYXHHEURW-SSDVNMTOSA-N
MW469.18 g/mol
LogP4.57
Rot. Bonds7

About N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(4-methylanilino)butanamide

N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(4-methylanilino)butanamide (PubChem CID 135478331) has the molecular formula C18H19Br2N3O2 and a molecular weight of 469.18 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(4-methylanilino)butanamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(4-methylanilino)butanamide
PubChem CID135478331
Molecular FormulaC18H19Br2N3O2
Molecular Weight469.18 g/mol
Exact Mass466.98
IUPAC NameN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(4-methylanilino)butanamide
SMILESCc1ccc(NCCCC(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1
InChIInChI=1S/C18H19Br2N3O2/c1-12-4-6-15(7-5-12)21-8-2-3-17(24)23-22-11-13-9-14(19)10-16(20)18(13)25/h4-7,9-11,21,25H,2-3,8H2,1H3,(H,23,24)/b22-11+
InChIKeyQUFJJRYXHHEURW-SSDVNMTOSA-N
XLogP4.57
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.18
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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,N'-bis[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]heptanediamide
CID 136802008
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 135645121
N-(benzylideneamino)-4-(4-methylanilino)butanamide
CID 3551130
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 135579099
N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]pentanamide
CID 136712213
N-[[5-bromo-3-[(E)-(heptanoylhydrazinylidene)methyl]-2-hydroxyphenyl]methylideneamino]heptanamide
CID 135684113
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2,4-dimethylbenzamide
CID 135934987
2-(4-methylanilino)-N-[(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]acetamide
CID 2249798
2-(4-tert-butylphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 4235876
2-(4-butoxyphenoxy)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 2247166
4-anilino-N-[(Z)-(2-hydroxyphenyl)methylideneamino]butanamide
CID 136794094
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 135420036

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(4-methylanilino)butanamide?
The IUPAC name of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(4-methylanilino)butanamide (CID 135478331) is N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(4-methylanilino)butanamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(4-methylanilino)butanamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(4-methylanilino)butanamide is Cc1ccc(NCCCC(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1.
What is the InChIKey of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(4-methylanilino)butanamide?
The InChIKey is QUFJJRYXHHEURW-SSDVNMTOSA-N. The full InChI is InChI=1S/C18H19Br2N3O2/c1-12-4-6-15(7-5-12)21-8-2-3-17(24)23-22-11-13-9-14(19)10-16(20)18(13)25/h4-7,9-11,21,25H,2-3,8H2,1H3,(H,23,24)/b22-11+.
What are the key properties of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(4-methylanilino)butanamide?
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(4-methylanilino)butanamide has a molecular weight of 469.18 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-(4-methylanilino)butanamide is sourced from PubChem (CID 135478331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).