5-bromo-N-[(E)-[2-(2-methoxyethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide

C19H21BrN4O4 — CID 19160765

IUPAC5-bromo-N-[(E)-[2-(2-methoxyethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
SMILESCOCCNC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1cncc(Br)c1)CCC2
InChIInChI=1S/C19H21BrN4O4/c1-11-16-14(23-24-18(25)12-8-13(20)10-21-9-12)4-3-5-15(16)28-17(11)19(26)22-6-7-27-2/h8-10H,3-7H2,1-2H3,(H,22,26)(H,24,25)/b23-14+
InChIKeyXKNDIGXOJBJOKS-OEAKJJBVSA-N
MW449.31 g/mol
LogP2.59
Rot. Bonds6

About 5-bromo-N-[(E)-[2-(2-methoxyethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide

5-bromo-N-[(E)-[2-(2-methoxyethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide (PubChem CID 19160765) has the molecular formula C19H21BrN4O4 and a molecular weight of 449.31 g/mol. Its IUPAC name is 5-bromo-N-[(E)-[2-(2-methoxyethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(E)-[2-(2-methoxyethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
PubChem CID19160765
Molecular FormulaC19H21BrN4O4
Molecular Weight449.31 g/mol
Exact Mass448.07
IUPAC Name5-bromo-N-[(E)-[2-(2-methoxyethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
SMILESCOCCNC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1cncc(Br)c1)CCC2
InChIInChI=1S/C19H21BrN4O4/c1-11-16-14(23-24-18(25)12-8-13(20)10-21-9-12)4-3-5-15(16)28-17(11)19(26)22-6-7-27-2/h8-10H,3-7H2,1-2H3,(H,22,26)(H,24,25)/b23-14+
InChIKeyXKNDIGXOJBJOKS-OEAKJJBVSA-N
XLogP2.59
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-bromo-N-[(E)-[2-(2-methoxyethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(4E)-4-(benzoylhydrazinylidene)-N-(2-methoxyethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155055
5-bromo-N-[(E)-[2-[(4-butoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19160831
phenyl (4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19160896
5-bromo-N-[(E)-[3-methyl-2-[(3-methylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19160853
methyl 1-[(4E)-4-[(5-bromopyridine-3-carbonyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate
CID 19160759
5-bromo-N-[(E)-[3-methyl-2-[(4-phenyldiazenylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19160840
5-bromo-N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19160845
(4E)-N-(2-methoxyethyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157743
(4E)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-N-propyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155272
(4E)-N-(2-methoxyethyl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162442
N-[(E)-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
CID 19158272
(4E)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155369

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(E)-[2-(2-methoxyethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-[(E)-[2-(2-methoxyethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide (CID 19160765) is 5-bromo-N-[(E)-[2-(2-methoxyethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-[(E)-[2-(2-methoxyethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-[(E)-[2-(2-methoxyethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide is COCCNC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1cncc(Br)c1)CCC2.
What is the InChIKey of 5-bromo-N-[(E)-[2-(2-methoxyethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?
The InChIKey is XKNDIGXOJBJOKS-OEAKJJBVSA-N. The full InChI is InChI=1S/C19H21BrN4O4/c1-11-16-14(23-24-18(25)12-8-13(20)10-21-9-12)4-3-5-15(16)28-17(11)19(26)22-6-7-27-2/h8-10H,3-7H2,1-2H3,(H,22,26)(H,24,25)/b23-14+.
What are the key properties of 5-bromo-N-[(E)-[2-(2-methoxyethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?
5-bromo-N-[(E)-[2-(2-methoxyethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide has a molecular weight of 449.31 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(E)-[2-(2-methoxyethylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide is sourced from PubChem (CID 19160765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).