N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide

C22H17ClN4O5 — CID 126257004

IUPACN-[(E)-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide
SMILESO=C(COc1ccc(Cl)cc1/C=N/NC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1
InChIInChI=1S/C22H17ClN4O5/c23-17-8-11-20(32-14-21(28)25-18-4-2-1-3-5-18)16(12-17)13-24-26-22(29)15-6-9-19(10-7-15)27(30)31/h1-13H,14H2,(H,25,28)(H,26,29)/b24-13+
InChIKeyMZLKESHDEHATRY-ZMOGYAJESA-N
MW452.85 g/mol
LogP4.03
Rot. Bonds8

About N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide

N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide (PubChem CID 126257004) has the molecular formula C22H17ClN4O5 and a molecular weight of 452.85 g/mol. Its IUPAC name is N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide
PubChem CID126257004
Molecular FormulaC22H17ClN4O5
Molecular Weight452.85 g/mol
Exact Mass452.09
IUPAC NameN-[(E)-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide
SMILESO=C(COc1ccc(Cl)cc1/C=N/NC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1
InChIInChI=1S/C22H17ClN4O5/c23-17-8-11-20(32-14-21(28)25-18-4-2-1-3-5-18)16(12-17)13-24-26-22(29)15-6-9-19(10-7-15)27(30)31/h1-13H,14H2,(H,25,28)(H,26,29)/b24-13+
InChIKeyMZLKESHDEHATRY-ZMOGYAJESA-N
XLogP4.03
TPSA122.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.85
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126267751
N-[(E)-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126263395
N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-methylbenzamide
CID 126274347
N-[(E)-[2-(2-amino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide
CID 126256356
N-[[5-chloro-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 3999806
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126267673
N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-bromophenyl]methylideneamino]-3-nitrobenzamide
CID 126271040
4-(2-anilino-2-oxoethoxy)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 3694397
4-chloro-N-[(E)-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 124552187
4-bromo-N-[(E)-[5-bromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126263330
2-[4-chloro-2-[(4-nitrophenyl)iminomethyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126232497
[4-chloro-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126229252

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide (CID 126257004) is N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide is O=C(COc1ccc(Cl)cc1/C=N/NC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1.
What is the InChIKey of N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide?
The InChIKey is MZLKESHDEHATRY-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H17ClN4O5/c23-17-8-11-20(32-14-21(28)25-18-4-2-1-3-5-18)16(12-17)13-24-26-22(29)15-6-9-19(10-7-15)27(30)31/h1-13H,14H2,(H,25,28)(H,26,29)/b24-13+.
What are the key properties of N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide?
N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide has a molecular weight of 452.85 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 126257004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).