N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-prop-2-enyloxamide

C22H22Cl2N4O5 — CID 126166268

IUPACN'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-prop-2-enyloxamide
SMILESC=CCNC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)c(OCC)c1
InChIInChI=1S/C22H22Cl2N4O5/c1-3-9-25-21(30)22(31)28-26-12-14-5-8-18(19(10-14)32-4-2)33-13-20(29)27-15-6-7-16(23)17(24)11-15/h3,5-8,10-12H,1,4,9,13H2,2H3,(H,25,30)(H,27,29)(H,28,31)/b26-12-
InChIKeyOSRINHVZBSIUOQ-ZRGSRPPYSA-N
MW493.35 g/mol
LogP3.16
Rot. Bonds10

About N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-prop-2-enyloxamide

N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-prop-2-enyloxamide (PubChem CID 126166268) has the molecular formula C22H22Cl2N4O5 and a molecular weight of 493.35 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-prop-2-enyloxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-prop-2-enyloxamide
PubChem CID126166268
Molecular FormulaC22H22Cl2N4O5
Molecular Weight493.35 g/mol
Exact Mass492.10
IUPAC NameN'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-prop-2-enyloxamide
SMILESC=CCNC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)c(OCC)c1
InChIInChI=1S/C22H22Cl2N4O5/c1-3-9-25-21(30)22(31)28-26-12-14-5-8-18(19(10-14)32-4-2)33-13-20(29)27-15-6-7-16(23)17(24)11-15/h3,5-8,10-12H,1,4,9,13H2,2H3,(H,25,30)(H,27,29)(H,28,31)/b26-12-
InChIKeyOSRINHVZBSIUOQ-ZRGSRPPYSA-N
XLogP3.16
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-propan-2-yloxamide
CID 126162291
N'-[(E)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
CID 6877114
N'-[[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-ethyloxamide
CID 4032618
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
CID 126163586
N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-ethyloxamide
CID 126161835
N'-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126181022
N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-prop-2-enyloxamide
CID 126174502
N'-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-prop-2-enyloxamide
CID 8931811
N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-prop-2-enyloxamide
CID 126181925
N'-[(Z)-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126270834
N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-propyloxamide
CID 126177239
N-[(2S)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
CID 126275389

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-prop-2-enyloxamide?
The IUPAC name of N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-prop-2-enyloxamide (CID 126166268) is N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-prop-2-enyloxamide.
What is the SMILES notation for N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-prop-2-enyloxamide?
The canonical SMILES for N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-prop-2-enyloxamide is C=CCNC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)c(OCC)c1.
What is the InChIKey of N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-prop-2-enyloxamide?
The InChIKey is OSRINHVZBSIUOQ-ZRGSRPPYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O5/c1-3-9-25-21(30)22(31)28-26-12-14-5-8-18(19(10-14)32-4-2)33-13-20(29)27-15-6-7-16(23)17(24)11-15/h3,5-8,10-12H,1,4,9,13H2,2H3,(H,25,30)(H,27,29)(H,28,31)/b26-12-.
What are the key properties of N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-prop-2-enyloxamide?
N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-prop-2-enyloxamide has a molecular weight of 493.35 g/mol, XLogP of 3.16, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-prop-2-enyloxamide is sourced from PubChem (CID 126166268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).