N-[(E)-(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide

C16H15Br2N3O3 — CID 135419769

IUPACN-[(E)-(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide
SMILESCc1cccc(NCC(=O)N/N=C/c2cc(Br)c(O)c(O)c2Br)c1
InChIInChI=1S/C16H15Br2N3O3/c1-9-3-2-4-11(5-9)19-8-13(22)21-20-7-10-6-12(17)15(23)16(24)14(10)18/h2-7,19,23-24H,8H2,1H3,(H,21,22)/b20-7+
InChIKeyMLZKEZMNFXKOSD-IFRROFPPSA-N
MW457.12 g/mol
LogP3.49
Rot. Bonds5

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

N-[(E)-(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide (PubChem CID 135419769) has the molecular formula C16H15Br2N3O3 and a molecular weight of 457.12 g/mol. Its IUPAC name is N-[(E)-(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide.

Molecular Properties

Compound NameN-[(E)-(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide
PubChem CID135419769
Molecular FormulaC16H15Br2N3O3
Molecular Weight457.12 g/mol
Exact Mass454.95
IUPAC NameN-[(E)-(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide
SMILESCc1cccc(NCC(=O)N/N=C/c2cc(Br)c(O)c(O)c2Br)c1
InChIInChI=1S/C16H15Br2N3O3/c1-9-3-2-4-11(5-9)19-8-13(22)21-20-7-10-6-12(17)15(23)16(24)14(10)18/h2-7,19,23-24H,8H2,1H3,(H,21,22)/b20-7+
InChIKeyMLZKEZMNFXKOSD-IFRROFPPSA-N
XLogP3.49
TPSA93.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.12
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

2-anilino-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135765525
1-Piperazineacetic acid, 4-phenyl-, ((3-bromo-5-hydroxy-4-methoxyphenyl)methylene)hydrazide
CID 9588026
1-Piperazineacetic acid, 4-(3-methylphenyl)-, ((3-bromo-5-hydroxy-4-methoxyphenyl)methylene) hydrazide
CID 9588038
N'-(3-Bromo-5-hydroxy-4-methoxybenzylidene)-2-(3-toluidino)acetohydrazide
CID 9687921
2-(4-methylanilino)-N-[(Z)-(2,4,6-tribromo-3-hydroxy-phenyl)methyleneamino]acetamide
CID 5340729
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 135576672
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethyl)anilino]acetamide
CID 135923625
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(trifluoromethyl)anilino]acetamide
CID 136628053
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-[4-(1,1-difluoroethyl)anilino]acetamide
CID 145487262
2-(3-methylanilino)-N-[(Z)-(2,4,6-tribromo-3-hydroxyphenyl)methylideneamino]acetamide
CID 5348294
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 2371700
N-[(3,4-dihydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 2694097

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide?
The IUPAC name of N-[(E)-(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide (CID 135419769) is N-[(E)-(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide.
What is the SMILES notation for N-[(E)-(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide?
The canonical SMILES for N-[(E)-(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide is Cc1cccc(NCC(=O)N/N=C/c2cc(Br)c(O)c(O)c2Br)c1.
What is the InChIKey of N-[(E)-(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide?
The InChIKey is MLZKEZMNFXKOSD-IFRROFPPSA-N. The full InChI is InChI=1S/C16H15Br2N3O3/c1-9-3-2-4-11(5-9)19-8-13(22)21-20-7-10-6-12(17)15(23)16(24)14(10)18/h2-7,19,23-24H,8H2,1H3,(H,21,22)/b20-7+.
What are the key properties of N-[(E)-(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide?
N-[(E)-(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide has a molecular weight of 457.12 g/mol, XLogP of 3.49, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,5-dibromo-3,4-dihydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide is sourced from PubChem (CID 135419769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).