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

C21H18ClN3O4 — CID 133143767

IUPACN-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(CC(=O)N/N=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)c(C)c1
InChIInChI=1S/C21H18ClN3O4/c1-13-3-4-15(14(2)9-13)11-21(26)24-23-12-17-6-8-20(29-17)16-5-7-18(22)19(10-16)25(27)28/h3-10,12H,11H2,1-2H3,(H,24,26)/b23-12+
InChIKeyJQHWNINTRXSXFT-FSJBWODESA-N
MW411.85 g/mol
LogP4.82
Rot. Bonds6

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

N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide (PubChem CID 133143767) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
PubChem CID133143767
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC NameN-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(CC(=O)N/N=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)c(C)c1
InChIInChI=1S/C21H18ClN3O4/c1-13-3-4-15(14(2)9-13)11-21(26)24-23-12-17-6-8-20(29-17)16-5-7-18(22)19(10-16)25(27)28/h3-10,12H,11H2,1-2H3,(H,24,26)/b23-12+
InChIKeyJQHWNINTRXSXFT-FSJBWODESA-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-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 92657688
2-(2,4-dimethylphenyl)-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 92657665
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 133143782
N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126364328
N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 3426936
N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 50883784
2-(2,4-dimethylphenyl)-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]acetamide
CID 92657653
N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]pyridine-4-carboxamide
CID 5497492
N-[(E)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 21370500
N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 5436996
N-[(Z)-[5-(2-cyanophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 92657677

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide?
The IUPAC name of N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide (CID 133143767) is N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide is Cc1ccc(CC(=O)N/N=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)c(C)c1.
What is the InChIKey of N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide?
The InChIKey is JQHWNINTRXSXFT-FSJBWODESA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-13-3-4-15(14(2)9-13)11-21(26)24-23-12-17-6-8-20(29-17)16-5-7-18(22)19(10-16)25(27)28/h3-10,12H,11H2,1-2H3,(H,24,26)/b23-12+.
What are the key properties of N-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide?
N-[(E)-[5-(4-chloro-3-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-[(E)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 133143767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).