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

C25H29ClN4O6 — CID 126261746

IUPACN'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-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)ccc1C
InChIInChI=1S/C25H29ClN4O6/c1-3-34-22-11-17(13-28-30-25(33)24(32)27-14-19-5-4-10-35-19)7-9-21(22)36-15-23(31)29-20-12-18(26)8-6-16(20)2/h6-9,11-13,19H,3-5,10,14-15H2,1-2H3,(H,27,32)(H,29,31)(H,30,33)/b28-13-/t19-/m1/s1
InChIKeyIAWYFTVYYAHBCM-VUYBTZSUSA-N
MW516.98 g/mol
LogP2.81
Rot. Bonds10

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

N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide (PubChem CID 126261746) has the molecular formula C25H29ClN4O6 and a molecular weight of 516.98 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
PubChem CID126261746
Molecular FormulaC25H29ClN4O6
Molecular Weight516.98 g/mol
Exact Mass516.18
IUPAC NameN'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-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)ccc1C
InChIInChI=1S/C25H29ClN4O6/c1-3-34-22-11-17(13-28-30-25(33)24(32)27-14-19-5-4-10-35-19)7-9-21(22)36-15-23(31)29-20-12-18(26)8-6-16(20)2/h6-9,11-13,19H,3-5,10,14-15H2,1-2H3,(H,27,32)(H,29,31)(H,30,33)/b28-13-/t19-/m1/s1
InChIKeyIAWYFTVYYAHBCM-VUYBTZSUSA-N
XLogP2.81
TPSA127.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.98
LogP ≤ 52.81
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-(3,5-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126179179
N'-[(Z)-[4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126159256
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-ethyloxamide
CID 126175981
N'-[(Z)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126266302
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-(2,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 126273337
N'-[(Z)-[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126274693
N'-[(Z)-[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126270112
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)-[3-chloro-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 126264963

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The IUPAC name of N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide (CID 126261746) is N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The canonical SMILES for N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-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)ccc1C.
What is the InChIKey of N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
The InChIKey is IAWYFTVYYAHBCM-VUYBTZSUSA-N. The full InChI is InChI=1S/C25H29ClN4O6/c1-3-34-22-11-17(13-28-30-25(33)24(32)27-14-19-5-4-10-35-19)7-9-21(22)36-15-23(31)29-20-12-18(26)8-6-16(20)2/h6-9,11-13,19H,3-5,10,14-15H2,1-2H3,(H,27,32)(H,29,31)(H,30,33)/b28-13-/t19-/m1/s1.
What are the key properties of N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?
N'-[(Z)-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide has a molecular weight of 516.98 g/mol, XLogP of 2.81, 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-(5-chloro-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide is sourced from PubChem (CID 126261746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).