N'-[(Z)-[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide

C28H29ClN4O6 — CID 126164026

IUPACN'-[(Z)-[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
SMILESCCCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(Cl)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)cc1
InChIInChI=1S/C28H29ClN4O6/c1-4-13-38-22-11-9-21(10-12-22)32-27(35)28(36)33-30-16-19-14-23(29)26(24(15-19)37-3)39-17-25(34)31-20-7-5-18(2)6-8-20/h5-12,14-16H,4,13,17H2,1-3H3,(H,31,34)(H,32,35)(H,33,36)/b30-16-
InChIKeyNKMVXRYGBAANKO-UHBFCERESA-N
MW553.02 g/mol
LogP4.55
Rot. Bonds11

About N'-[(Z)-[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide

N'-[(Z)-[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide (PubChem CID 126164026) has the molecular formula C28H29ClN4O6 and a molecular weight of 553.02 g/mol. Its IUPAC name is N'-[(Z)-[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
PubChem CID126164026
Molecular FormulaC28H29ClN4O6
Molecular Weight553.02 g/mol
Exact Mass552.18
IUPAC NameN'-[(Z)-[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
SMILESCCCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(Cl)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)cc1
InChIInChI=1S/C28H29ClN4O6/c1-4-13-38-22-11-9-21(10-12-22)32-27(35)28(36)33-30-16-19-14-23(29)26(24(15-19)37-3)39-17-25(34)31-20-7-5-18(2)6-8-20/h5-12,14-16H,4,13,17H2,1-3H3,(H,31,34)(H,32,35)(H,33,36)/b30-16-
InChIKeyNKMVXRYGBAANKO-UHBFCERESA-N
XLogP4.55
TPSA127.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.02
LogP ≤ 54.55
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-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126171952
N'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126165761
N'-[(Z)-(3-chloro-4,5-dimethoxyphenyl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 8900582
N'-[(Z)-[3-iodo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126162147
N'-[(Z)-(3-chloro-4-methoxyphenyl)methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 8900407
N'-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 8931757
N'-[(Z)-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126180410
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-N-ethyloxamide
CID 126170325
N-(4-butoxyphenyl)-N'-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]oxamide
CID 137079063
N'-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 8989100
N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126277661
N-[(E)-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126382214

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide?
The IUPAC name of N'-[(Z)-[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide (CID 126164026) is N'-[(Z)-[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide?
The canonical SMILES for N'-[(Z)-[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide is CCCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(Cl)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)cc1.
What is the InChIKey of N'-[(Z)-[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide?
The InChIKey is NKMVXRYGBAANKO-UHBFCERESA-N. The full InChI is InChI=1S/C28H29ClN4O6/c1-4-13-38-22-11-9-21(10-12-22)32-27(35)28(36)33-30-16-19-14-23(29)26(24(15-19)37-3)39-17-25(34)31-20-7-5-18(2)6-8-20/h5-12,14-16H,4,13,17H2,1-3H3,(H,31,34)(H,32,35)(H,33,36)/b30-16-.
What are the key properties of N'-[(Z)-[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide?
N'-[(Z)-[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide has a molecular weight of 553.02 g/mol, XLogP of 4.55, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[3-chloro-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide is sourced from PubChem (CID 126164026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).