N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-propyloxamide

C22H25ClN4O5 — CID 126162386

IUPACN'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-propyloxamide
SMILESCCCNC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2ccccc2Cl)c(OCC)c1
InChIInChI=1S/C22H25ClN4O5/c1-3-11-24-21(29)22(30)27-25-13-15-9-10-18(19(12-15)31-4-2)32-14-20(28)26-17-8-6-5-7-16(17)23/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,24,29)(H,26,28)(H,27,30)/b25-13-
InChIKeyRNNQDNISGPQMJI-MXAYSNPKSA-N
MW460.92 g/mol
LogP2.73
Rot. Bonds10

About N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-propyloxamide

N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-propyloxamide (PubChem CID 126162386) has the molecular formula C22H25ClN4O5 and a molecular weight of 460.92 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-propyloxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-propyloxamide
PubChem CID126162386
Molecular FormulaC22H25ClN4O5
Molecular Weight460.92 g/mol
Exact Mass460.15
IUPAC NameN'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-propyloxamide
SMILESCCCNC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2ccccc2Cl)c(OCC)c1
InChIInChI=1S/C22H25ClN4O5/c1-3-11-24-21(29)22(30)27-25-13-15-9-10-18(19(12-15)31-4-2)32-14-20(28)26-17-8-6-5-7-16(17)23/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,24,29)(H,26,28)(H,27,30)/b25-13-
InChIKeyRNNQDNISGPQMJI-MXAYSNPKSA-N
XLogP2.73
TPSA118.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 52.73
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-chlorophenyl)-N'-[(Z)-(3,4-diethoxyphenyl)methylideneamino]oxamide
CID 8931980
N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-propyloxamide
CID 126177239
N'-[(Z)-[3-ethoxy-4-[2-(2-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)oxamide
CID 126170575
N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-methylpropyl)oxamide
CID 126172399
2-[2-ethoxy-4-[(Z)-[[2-oxo-2-(propylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8990059
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-N-propyloxamide
CID 126173094
N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-prop-2-enyloxamide
CID 126181925
N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
CID 126164005
N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-ethyloxamide
CID 126161835
N-butyl-N'-[(Z)-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
CID 126167062
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-ethyloxamide
CID 126175427
N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-ethyloxamide
CID 126175981

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-propyloxamide?
The IUPAC name of N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-propyloxamide (CID 126162386) is N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-propyloxamide.
What is the SMILES notation for N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-propyloxamide?
The canonical SMILES for N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-propyloxamide is CCCNC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2ccccc2Cl)c(OCC)c1.
What is the InChIKey of N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-propyloxamide?
The InChIKey is RNNQDNISGPQMJI-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H25ClN4O5/c1-3-11-24-21(29)22(30)27-25-13-15-9-10-18(19(12-15)31-4-2)32-14-20(28)26-17-8-6-5-7-16(17)23/h5-10,12-13H,3-4,11,14H2,1-2H3,(H,24,29)(H,26,28)(H,27,30)/b25-13-.
What are the key properties of N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-propyloxamide?
N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-propyloxamide has a molecular weight of 460.92 g/mol, XLogP of 2.73, 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-(2-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-propyloxamide is sourced from PubChem (CID 126162386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).