N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethylphenyl)acetamide

C22H21BrN2O2 — CID 21379953

IUPACN-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(CC(=O)N/N=C/c2ccc(-c3ccc(C)c(Br)c3)o2)cc1C
InChIInChI=1S/C22H21BrN2O2/c1-14-4-6-17(10-16(14)3)11-22(26)25-24-13-19-8-9-21(27-19)18-7-5-15(2)20(23)12-18/h4-10,12-13H,11H2,1-3H3,(H,25,26)/b24-13+
InChIKeyXAWDAECMAPMCJT-ZMOGYAJESA-N
MW425.33 g/mol
LogP5.33
Rot. Bonds5

About N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethylphenyl)acetamide

N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethylphenyl)acetamide (PubChem CID 21379953) has the molecular formula C22H21BrN2O2 and a molecular weight of 425.33 g/mol. Its IUPAC name is N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethylphenyl)acetamide
PubChem CID21379953
Molecular FormulaC22H21BrN2O2
Molecular Weight425.33 g/mol
Exact Mass424.08
IUPAC NameN-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(CC(=O)N/N=C/c2ccc(-c3ccc(C)c(Br)c3)o2)cc1C
InChIInChI=1S/C22H21BrN2O2/c1-14-4-6-17(10-16(14)3)11-22(26)25-24-13-19-8-9-21(27-19)18-7-5-15(2)20(23)12-18/h4-10,12-13H,11H2,1-3H3,(H,25,26)/b24-13+
InChIKeyXAWDAECMAPMCJT-ZMOGYAJESA-N
XLogP5.33
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.33
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 126151109
N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 21370500
N-[(Z)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-5-methylfuran-2-carboxamide
CID 126373501
N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 5436996
N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 21379998
5-bromo-N-[(Z)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-hydroxybenzamide
CID 126148387
4-[5-[(Z)-[[2-(4-methylphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126364419
N-[(3,5-dibromo-4-methylphenyl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 3345435
4-[5-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126368157
2-(4-bromoanilino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide
CID 126351374
2-(2,4-dimethylphenyl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 92657666
N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126364328

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethylphenyl)acetamide?
The IUPAC name of N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethylphenyl)acetamide (CID 21379953) is N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethylphenyl)acetamide is Cc1ccc(CC(=O)N/N=C/c2ccc(-c3ccc(C)c(Br)c3)o2)cc1C.
What is the InChIKey of N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethylphenyl)acetamide?
The InChIKey is XAWDAECMAPMCJT-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H21BrN2O2/c1-14-4-6-17(10-16(14)3)11-22(26)25-24-13-19-8-9-21(27-19)18-7-5-15(2)20(23)12-18/h4-10,12-13H,11H2,1-3H3,(H,25,26)/b24-13+.
What are the key properties of N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethylphenyl)acetamide?
N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethylphenyl)acetamide has a molecular weight of 425.33 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 21379953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).