N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide

C24H26Cl2N4O6 — CID 126179179

IUPACN'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)NC[C@H]2CCCO2)ccc1OCC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H26Cl2N4O6/c1-2-34-21-8-15(12-28-30-24(33)23(32)27-13-19-4-3-7-35-19)5-6-20(21)36-14-22(31)29-18-10-16(25)9-17(26)11-18/h5-6,8-12,19H,2-4,7,13-14H2,1H3,(H,27,32)(H,29,31)(H,30,33)/b28-12-/t19-/m1/s1
InChIKeyGLPMKHGFHUIHEL-XAXSJJNISA-N
MW537.40 g/mol
LogP3.15
Rot. Bonds10

About N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide

N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide (PubChem CID 126179179) has the molecular formula C24H26Cl2N4O6 and a molecular weight of 537.40 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
PubChem CID126179179
Molecular FormulaC24H26Cl2N4O6
Molecular Weight537.40 g/mol
Exact Mass536.12
IUPAC NameN'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)NC[C@H]2CCCO2)ccc1OCC(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H26Cl2N4O6/c1-2-34-21-8-15(12-28-30-24(33)23(32)27-13-19-4-3-7-35-19)5-6-20(21)36-14-22(31)29-18-10-16(25)9-17(26)11-18/h5-6,8-12,19H,2-4,7,13-14H2,1H3,(H,27,32)(H,29,31)(H,30,33)/b28-12-/t19-/m1/s1
InChIKeyGLPMKHGFHUIHEL-XAXSJJNISA-N
XLogP3.15
TPSA127.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.40
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126261392
N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126261746
N'-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126266302
N'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126159256
N'-[(Z)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126258716
N'-[(Z)-[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126274693
N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126274287
N'-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126171328
N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-ethyloxamide
CID 126161835
N'-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126176153
N'-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126270112
N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126256191

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The IUPAC name of N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide (CID 126179179) is N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The canonical SMILES for N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide is CCOc1cc(/C=N\NC(=O)C(=O)NC[C@H]2CCCO2)ccc1OCC(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The InChIKey is GLPMKHGFHUIHEL-XAXSJJNISA-N. The full InChI is InChI=1S/C24H26Cl2N4O6/c1-2-34-21-8-15(12-28-30-24(33)23(32)27-13-19-4-3-7-35-19)5-6-20(21)36-14-22(31)29-18-10-16(25)9-17(26)11-18/h5-6,8-12,19H,2-4,7,13-14H2,1H3,(H,27,32)(H,29,31)(H,30,33)/b28-12-/t19-/m1/s1.
What are the key properties of N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide has a molecular weight of 537.40 g/mol, XLogP of 3.15, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide is sourced from PubChem (CID 126179179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).