2-(4-bromoanilino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide

C20H17BrClN3O2 — CID 126351374

IUPAC2-(4-bromoanilino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide
SMILESCc1ccc(-c2ccc(/C=N\NC(=O)CNc3ccc(Br)cc3)o2)cc1Cl
InChIInChI=1S/C20H17BrClN3O2/c1-13-2-3-14(10-18(13)22)19-9-8-17(27-19)11-24-25-20(26)12-23-16-6-4-15(21)5-7-16/h2-11,23H,12H2,1H3,(H,25,26)/b24-11-
InChIKeyILSLJRMKLHPRJP-MYKKPKGFSA-N
MW446.73 g/mol
LogP5.23
Rot. Bonds6

About 2-(4-bromoanilino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide

2-(4-bromoanilino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide (PubChem CID 126351374) has the molecular formula C20H17BrClN3O2 and a molecular weight of 446.73 g/mol. Its IUPAC name is 2-(4-bromoanilino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromoanilino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide
PubChem CID126351374
Molecular FormulaC20H17BrClN3O2
Molecular Weight446.73 g/mol
Exact Mass445.02
IUPAC Name2-(4-bromoanilino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide
SMILESCc1ccc(-c2ccc(/C=N\NC(=O)CNc3ccc(Br)cc3)o2)cc1Cl
InChIInChI=1S/C20H17BrClN3O2/c1-13-2-3-14(10-18(13)22)19-9-8-17(27-19)11-24-25-20(26)12-23-16-6-4-15(21)5-7-16/h2-11,23H,12H2,1H3,(H,25,26)/b24-11-
InChIKeyILSLJRMKLHPRJP-MYKKPKGFSA-N
XLogP5.23
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.73
LogP ≤ 55.23
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-(4-bromoanilino)-N-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]acetamide
CID 126355492
2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide
CID 126088791
N-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-2-(2-methoxyanilino)acetamide
CID 50930000
N-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-(4-iodoanilino)acetamide
CID 126088985
2-(4-bromoanilino)-N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]acetamide
CID 126356740
N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 5436996
2-(4-chloroanilino)-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]acetamide
CID 126371391
4-[5-[(Z)-[[2-(4-chloroanilino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 126368332
2-(4-fluoroanilino)-N-[(Z)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126347116
N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-(4-iodoanilino)acetamide
CID 126182695
N-[(5-bromofuran-2-yl)methylideneamino]-2-(4-methylanilino)acetamide
CID 758692
N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methylanilino)acetamide
CID 1118885

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide?
The IUPAC name of 2-(4-bromoanilino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide (CID 126351374) is 2-(4-bromoanilino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromoanilino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromoanilino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide is Cc1ccc(-c2ccc(/C=N\NC(=O)CNc3ccc(Br)cc3)o2)cc1Cl.
What is the InChIKey of 2-(4-bromoanilino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide?
The InChIKey is ILSLJRMKLHPRJP-MYKKPKGFSA-N. The full InChI is InChI=1S/C20H17BrClN3O2/c1-13-2-3-14(10-18(13)22)19-9-8-17(27-19)11-24-25-20(26)12-23-16-6-4-15(21)5-7-16/h2-11,23H,12H2,1H3,(H,25,26)/b24-11-.
What are the key properties of 2-(4-bromoanilino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide?
2-(4-bromoanilino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide has a molecular weight of 446.73 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 126351374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).