N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide

C21H18ClN3O4 — CID 92657688

IUPACN-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(CC(=O)N/N=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)c(C)c1
InChIInChI=1S/C21H18ClN3O4/c1-13-3-4-15(14(2)9-13)10-21(26)24-23-12-17-6-8-20(29-17)18-11-16(25(27)28)5-7-19(18)22/h3-9,11-12H,10H2,1-2H3,(H,24,26)/b23-12-
InChIKeyZHGRPHBOLIIGOD-FMCGGJTJSA-N
MW411.85 g/mol
LogP4.82
Rot. Bonds6

About N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide

N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide (PubChem CID 92657688) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound NameN-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
PubChem CID92657688
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC NameN-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(CC(=O)N/N=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)c(C)c1
InChIInChI=1S/C21H18ClN3O4/c1-13-3-4-15(14(2)9-13)10-21(26)24-23-12-17-6-8-20(29-17)18-11-16(25(27)28)5-7-19(18)22/h3-9,11-12H,10H2,1-2H3,(H,24,26)/b23-12-
InChIKeyZHGRPHBOLIIGOD-FMCGGJTJSA-N
XLogP4.82
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dimethylphenyl)-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 92657666
N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143767
N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methylanilino)acetamide
CID 1118885
2-(2,4-dimethylphenyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 92657665
N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-N'-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]oxamide
CID 18530001
N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(1-methylpyrrol-2-yl)acetamide
CID 19577148
2-(1,3-benzodioxol-5-yl)-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126090958
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenoxy)acetamide
CID 17018827
N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3-dimethylphenoxy)acetamide
CID 5342564
2-anilino-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 5443599
N-[(Z)-[5-(2-cyanophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 92657677
N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 6882170

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide?
The IUPAC name of N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide (CID 92657688) is N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide is Cc1ccc(CC(=O)N/N=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)c(C)c1.
What is the InChIKey of N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide?
The InChIKey is ZHGRPHBOLIIGOD-FMCGGJTJSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-13-3-4-15(14(2)9-13)10-21(26)24-23-12-17-6-8-20(29-17)18-11-16(25(27)28)5-7-19(18)22/h3-9,11-12H,10H2,1-2H3,(H,24,26)/b23-12-.
What are the key properties of N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide?
N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide has a molecular weight of 411.85 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 92657688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).