4-chloro-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

C23H20ClN3O3 — CID 96886328

IUPAC4-chloro-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESCc1ccc(NC(=O)COc2ccc(/C=N\NC(=O)c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C23H20ClN3O3/c1-16-2-10-20(11-3-16)26-22(28)15-30-21-12-4-17(5-13-21)14-25-27-23(29)18-6-8-19(24)9-7-18/h2-14H,15H2,1H3,(H,26,28)(H,27,29)/b25-14-
InChIKeyCBIMDNZRLYBFHD-QFEZKATASA-N
MW421.88 g/mol
LogP4.43
Rot. Bonds7

About 4-chloro-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide

4-chloro-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (PubChem CID 96886328) has the molecular formula C23H20ClN3O3 and a molecular weight of 421.88 g/mol. Its IUPAC name is 4-chloro-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
PubChem CID96886328
Molecular FormulaC23H20ClN3O3
Molecular Weight421.88 g/mol
Exact Mass421.12
IUPAC Name4-chloro-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
SMILESCc1ccc(NC(=O)COc2ccc(/C=N\NC(=O)c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C23H20ClN3O3/c1-16-2-10-20(11-3-16)26-22(28)15-30-21-12-4-17(5-13-21)14-25-27-23(29)18-6-8-19(24)9-7-18/h2-14H,15H2,1H3,(H,26,28)(H,27,29)/b25-14-
InChIKeyCBIMDNZRLYBFHD-QFEZKATASA-N
XLogP4.43
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 54.43
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

N-[(E)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-4-chlorobenzamide
CID 96877628
4-methoxy-N-[(Z)-[4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 92850497
2-chloro-N-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide
CID 4997458
4-chloro-N-[(Z)-(4-ethoxyphenyl)methylideneamino]benzamide
CID 5402776
4-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126200271
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126270003
N-[(Z)-[4-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-4-bromobenzamide
CID 92850574
4-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-N-[(Z)-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126262168
N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methylphenoxy)acetamide
CID 6149713
4-ethoxy-N-[(4-methylphenyl)methylideneamino]benzamide
CID 4249365
N-[(E)-[3-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-4-methylbenzamide
CID 126256143
N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-methylbenzamide
CID 126266022

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 4-chloro-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide (CID 96886328) is 4-chloro-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-chloro-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-chloro-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is Cc1ccc(NC(=O)COc2ccc(/C=N\NC(=O)c3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of 4-chloro-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
The InChIKey is CBIMDNZRLYBFHD-QFEZKATASA-N. The full InChI is InChI=1S/C23H20ClN3O3/c1-16-2-10-20(11-3-16)26-22(28)15-30-21-12-4-17(5-13-21)14-25-27-23(29)18-6-8-19(24)9-7-18/h2-14H,15H2,1H3,(H,26,28)(H,27,29)/b25-14-.
What are the key properties of 4-chloro-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide?
4-chloro-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide has a molecular weight of 421.88 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 96886328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).