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

C24H26Cl2N4O6 — CID 126159256

IUPACN'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)NC[C@@H]2CCCO2)ccc1OCC(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C24H26Cl2N4O6/c1-2-34-20-11-15(12-28-30-24(33)23(32)27-13-16-5-4-10-35-16)8-9-19(20)36-14-21(31)29-18-7-3-6-17(25)22(18)26/h3,6-9,11-12,16H,2,4-5,10,13-14H2,1H3,(H,27,32)(H,29,31)(H,30,33)/b28-12-/t16-/m0/s1
InChIKeyCGFSAEBBWUDRNJ-JUAOXRNRSA-N
MW537.40 g/mol
LogP3.15
Rot. Bonds10

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

N'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide (PubChem CID 126159256) has the molecular formula C24H26Cl2N4O6 and a molecular weight of 537.40 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
PubChem CID126159256
Molecular FormulaC24H26Cl2N4O6
Molecular Weight537.40 g/mol
Exact Mass536.12
IUPAC NameN'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
SMILESCCOc1cc(/C=N\NC(=O)C(=O)NC[C@@H]2CCCO2)ccc1OCC(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C24H26Cl2N4O6/c1-2-34-20-11-15(12-28-30-24(33)23(32)27-13-16-5-4-10-35-16)8-9-19(20)36-14-21(31)29-18-7-3-6-17(25)22(18)26/h3,6-9,11-12,16H,2,4-5,10,13-14H2,1H3,(H,27,32)(H,29,31)(H,30,33)/b28-12-/t16-/m0/s1
InChIKeyCGFSAEBBWUDRNJ-JUAOXRNRSA-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)-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126258716
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-(3,5-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126179179
N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126261392
N'-[(Z)-[2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126255353
N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126264963
N'-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126266302
N'-[(Z)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126266827
N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126161658
N'-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126176153
N'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
CID 126179615
N'-[(Z)-[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126274693

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
The IUPAC name of N'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide (CID 126159256) is N'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
The canonical SMILES for N'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide is CCOc1cc(/C=N\NC(=O)C(=O)NC[C@@H]2CCCO2)ccc1OCC(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of N'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
The InChIKey is CGFSAEBBWUDRNJ-JUAOXRNRSA-N. The full InChI is InChI=1S/C24H26Cl2N4O6/c1-2-34-20-11-15(12-28-30-24(33)23(32)27-13-16-5-4-10-35-16)8-9-19(20)36-14-21(31)29-18-7-3-6-17(25)22(18)26/h3,6-9,11-12,16H,2,4-5,10,13-14H2,1H3,(H,27,32)(H,29,31)(H,30,33)/b28-12-/t16-/m0/s1.
What are the key properties of N'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?
N'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2S)-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-(2,3-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide is sourced from PubChem (CID 126159256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).