N-[(E)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide

C23H20ClN3O3 — CID 126265913

IUPACN-[(E)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/N=C/c2cccc(OCC(=O)Nc3ccccc3Cl)c2)cc1
InChIInChI=1S/C23H20ClN3O3/c1-16-9-11-18(12-10-16)23(29)27-25-14-17-5-4-6-19(13-17)30-15-22(28)26-21-8-3-2-7-20(21)24/h2-14H,15H2,1H3,(H,26,28)(H,27,29)/b25-14+
InChIKeyDQHLTGIZIUXOFG-AFUMVMLFSA-N
MW421.88 g/mol
LogP4.43
Rot. Bonds7

About N-[(E)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide

N-[(E)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide (PubChem CID 126265913) has the molecular formula C23H20ClN3O3 and a molecular weight of 421.88 g/mol. Its IUPAC name is N-[(E)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
PubChem CID126265913
Molecular FormulaC23H20ClN3O3
Molecular Weight421.88 g/mol
Exact Mass421.12
IUPAC NameN-[(E)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/N=C/c2cccc(OCC(=O)Nc3ccccc3Cl)c2)cc1
InChIInChI=1S/C23H20ClN3O3/c1-16-9-11-18(12-10-16)23(29)27-25-14-17-5-4-6-19(13-17)30-15-22(28)26-21-8-3-2-7-20(21)24/h2-14H,15H2,1H3,(H,26,28)(H,27,29)/b25-14+
InChIKeyDQHLTGIZIUXOFG-AFUMVMLFSA-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)-[3-(2-anilino-2-oxoethoxy)phenyl]methylideneamino]-4-methylbenzamide
CID 126256143
N-[(E)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-[2-(4-methylanilino)-1,3-thiazol-4-yl]benzamide
CID 126269354
N-(2-chlorophenyl)-2-[3-(hydroxyiminomethyl)phenoxy]acetamide
CID 1285426
N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)oxamide
CID 126161944
N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-methoxyphenyl)oxamide
CID 126180453
N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)oxamide
CID 126182479
N-[(E)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126271569
N'-[(Z)-[3-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)oxamide
CID 126171597
3,4-dichloro-N-[(Z)-[3-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126023505
N'-[(Z)-[3-[2-(2,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126182314
N-butyl-N'-[(Z)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126172743
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 4081735

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide?
The IUPAC name of N-[(E)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide (CID 126265913) is N-[(E)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide.
What is the SMILES notation for N-[(E)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide?
The canonical SMILES for N-[(E)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide is Cc1ccc(C(=O)N/N=C/c2cccc(OCC(=O)Nc3ccccc3Cl)c2)cc1.
What is the InChIKey of N-[(E)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide?
The InChIKey is DQHLTGIZIUXOFG-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H20ClN3O3/c1-16-9-11-18(12-10-16)23(29)27-25-14-17-5-4-6-19(13-17)30-15-22(28)26-21-8-3-2-7-20(21)24/h2-14H,15H2,1H3,(H,26,28)(H,27,29)/b25-14+.
What are the key properties of N-[(E)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide?
N-[(E)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide 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 N-[(E)-[3-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 126265913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).