2-(2-bromo-4-methylphenoxy)-N-[(E)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]acetamide

C17H17BrN2O3 — CID 46501110

IUPAC2-(2-bromo-4-methylphenoxy)-N-[(E)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]acetamide
SMILESCC(/C=C/c1ccco1)=N\NC(=O)COc1ccc(C)cc1Br
InChIInChI=1S/C17H17BrN2O3/c1-12-5-8-16(15(18)10-12)23-11-17(21)20-19-13(2)6-7-14-4-3-9-22-14/h3-10H,11H2,1-2H3,(H,20,21)/b7-6+,19-13+
InChIKeyQFDABCKNGJYAMW-BDTKEYSBSA-N
MW377.24 g/mol
LogP3.93
Rot. Bonds6

About 2-(2-bromo-4-methylphenoxy)-N-[(E)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]acetamide

2-(2-bromo-4-methylphenoxy)-N-[(E)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]acetamide (PubChem CID 46501110) has the molecular formula C17H17BrN2O3 and a molecular weight of 377.24 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-N-[(E)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-N-[(E)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]acetamide
PubChem CID46501110
Molecular FormulaC17H17BrN2O3
Molecular Weight377.24 g/mol
Exact Mass376.04
IUPAC Name2-(2-bromo-4-methylphenoxy)-N-[(E)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]acetamide
SMILESCC(/C=C/c1ccco1)=N\NC(=O)COc1ccc(C)cc1Br
InChIInChI=1S/C17H17BrN2O3/c1-12-5-8-16(15(18)10-12)23-11-17(21)20-19-13(2)6-7-14-4-3-9-22-14/h3-10H,11H2,1-2H3,(H,20,21)/b7-6+,19-13+
InChIKeyQFDABCKNGJYAMW-BDTKEYSBSA-N
XLogP3.93
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-bromo-4-methylphenoxy)-N-[(E)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]acetamide 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

2-(4-bromonaphthalen-1-yl)oxy-N-[(Z)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]acetamide
CID 6246040
2-(2-bromo-4-methylphenoxy)-N-[(Z)-furan-2-ylmethylideneamino]acetamide
CID 5377482
2-(2-chlorophenoxy)-N-[4-(furan-2-yl)but-3-en-2-ylideneamino]acetamide
CID 3566595
N'-[2-(2,4-dimethylphenoxy)acetyl]-3-(furan-2-yl)prop-2-enehydrazide
CID 4500595
2-(2,4-dimethylphenoxy)-N-[(Z)-furan-2-ylmethylideneamino]acetamide
CID 6020779
(3E)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-(3-methylphenyl)butanamide
CID 6322490
(3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-(3-methylphenyl)butanamide
CID 6294058
N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-(furan-2-yl)prop-2-enehydrazide
CID 4629485
[4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] (Z)-3-(furan-2-yl)prop-2-enoate
CID 6321739
[3-[[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-(furan-2-yl)prop-2-enoate
CID 71950797
2-(2,6-dibromo-4-methylphenoxy)-N-[[(E)-4-phenylbut-3-en-2-ylidene]amino]acetamide
CID 129440342
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[(E)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]acetamide?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-N-[(E)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]acetamide (CID 46501110) is 2-(2-bromo-4-methylphenoxy)-N-[(E)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]acetamide.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-N-[(E)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]acetamide?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-N-[(E)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]acetamide is CC(/C=C/c1ccco1)=N\NC(=O)COc1ccc(C)cc1Br.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-N-[(E)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]acetamide?
The InChIKey is QFDABCKNGJYAMW-BDTKEYSBSA-N. The full InChI is InChI=1S/C17H17BrN2O3/c1-12-5-8-16(15(18)10-12)23-11-17(21)20-19-13(2)6-7-14-4-3-9-22-14/h3-10H,11H2,1-2H3,(H,20,21)/b7-6+,19-13+.
What are the key properties of 2-(2-bromo-4-methylphenoxy)-N-[(E)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]acetamide?
2-(2-bromo-4-methylphenoxy)-N-[(E)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]acetamide has a molecular weight of 377.24 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-N-[(E)-[(E)-4-(furan-2-yl)but-3-en-2-ylidene]amino]acetamide is sourced from PubChem (CID 46501110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).