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

C16H15Br2N3O3 — CID 1369406

IUPACN-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
SMILESCc1ccc(NCC(=O)NN=Cc2cc(Br)c(O)c(Br)c2O)cc1
InChIInChI=1S/C16H15Br2N3O3/c1-9-2-4-11(5-3-9)19-8-13(22)21-20-7-10-6-12(17)16(24)14(18)15(10)23/h2-7,19,23-24H,8H2,1H3,(H,21,22)
InChIKeyKXZVPHGDSJNZRR-UHFFFAOYSA-N
MW457.12 g/mol
LogP3.49
Rot. Bonds5

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

N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide (PubChem CID 1369406) has the molecular formula C16H15Br2N3O3 and a molecular weight of 457.12 g/mol. Its IUPAC name is N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide.

Molecular Properties

Compound NameN-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
PubChem CID1369406
Molecular FormulaC16H15Br2N3O3
Molecular Weight457.12 g/mol
Exact Mass454.95
IUPAC NameN-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide
SMILESCc1ccc(NCC(=O)NN=Cc2cc(Br)c(O)c(Br)c2O)cc1
InChIInChI=1S/C16H15Br2N3O3/c1-9-2-4-11(5-3-9)19-8-13(22)21-20-7-10-6-12(17)16(24)14(18)15(10)23/h2-7,19,23-24H,8H2,1H3,(H,21,22)
InChIKeyKXZVPHGDSJNZRR-UHFFFAOYSA-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_A(479)', 'substructure': 'N/A'}, {'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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide?
The IUPAC name of N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide (CID 1369406) is N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide.
What is the SMILES notation for N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide?
The canonical SMILES for N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide is Cc1ccc(NCC(=O)NN=Cc2cc(Br)c(O)c(Br)c2O)cc1.
What is the InChIKey of N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide?
The InChIKey is KXZVPHGDSJNZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2N3O3/c1-9-2-4-11(5-3-9)19-8-13(22)21-20-7-10-6-12(17)16(24)14(18)15(10)23/h2-7,19,23-24H,8H2,1H3,(H,21,22).
What are the key properties of N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide?
N-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(4-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-[(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(4-methylanilino)acetamide is sourced from PubChem (CID 1369406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).