N'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]-5-iodophenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide

C30H31IN4O6 — CID 126163495

IUPACN'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]-5-iodophenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
SMILESC=CCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(I)c(OCC(=O)Nc3ccc(CC)cc3)c(OCC)c2)cc1
InChIInChI=1S/C30H31IN4O6/c1-4-15-40-24-13-11-23(12-14-24)34-29(37)30(38)35-32-18-21-16-25(31)28(26(17-21)39-6-3)41-19-27(36)33-22-9-7-20(5-2)8-10-22/h4,7-14,16-18H,1,5-6,15,19H2,2-3H3,(H,33,36)(H,34,37)(H,35,38)/b32-18-
InChIKeyIAPXVDURCFRIOT-CAQPMQTCSA-N
MW670.50 g/mol
LogP4.92
Rot. Bonds13

About N'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]-5-iodophenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide

N'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]-5-iodophenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide (PubChem CID 126163495) has the molecular formula C30H31IN4O6 and a molecular weight of 670.50 g/mol. Its IUPAC name is N'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]-5-iodophenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]-5-iodophenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
PubChem CID126163495
Molecular FormulaC30H31IN4O6
Molecular Weight670.50 g/mol
Exact Mass670.13
IUPAC NameN'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]-5-iodophenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
SMILESC=CCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(I)c(OCC(=O)Nc3ccc(CC)cc3)c(OCC)c2)cc1
InChIInChI=1S/C30H31IN4O6/c1-4-15-40-24-13-11-23(12-14-24)34-29(37)30(38)35-32-18-21-16-25(31)28(26(17-21)39-6-3)41-19-27(36)33-22-9-7-20(5-2)8-10-22/h4,7-14,16-18H,1,5-6,15,19H2,2-3H3,(H,33,36)(H,34,37)(H,35,38)/b32-18-
InChIKeyIAPXVDURCFRIOT-CAQPMQTCSA-N
XLogP4.92
TPSA127.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.50
LogP ≤ 54.92
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(Z)-[4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126256887
N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126157653
N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126162011
N-(2,6-dimethylphenyl)-N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126161481
N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126165941
N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126170235
N-(2,3-dichlorophenyl)-N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126173651
N'-[(Z)-[3-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-ethylphenyl)oxamide
CID 126165869
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
CID 126171952
N'-[(Z)-[3-chloro-5-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-propyloxamide
CID 126177478
N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126177833
N-(4-ethylphenyl)-N'-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126179579

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]-5-iodophenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide?
The IUPAC name of N'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]-5-iodophenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide (CID 126163495) is N'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]-5-iodophenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]-5-iodophenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide?
The canonical SMILES for N'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]-5-iodophenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide is C=CCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(I)c(OCC(=O)Nc3ccc(CC)cc3)c(OCC)c2)cc1.
What is the InChIKey of N'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]-5-iodophenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide?
The InChIKey is IAPXVDURCFRIOT-CAQPMQTCSA-N. The full InChI is InChI=1S/C30H31IN4O6/c1-4-15-40-24-13-11-23(12-14-24)34-29(37)30(38)35-32-18-21-16-25(31)28(26(17-21)39-6-3)41-19-27(36)33-22-9-7-20(5-2)8-10-22/h4,7-14,16-18H,1,5-6,15,19H2,2-3H3,(H,33,36)(H,34,37)(H,35,38)/b32-18-.
What are the key properties of N'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]-5-iodophenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide?
N'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]-5-iodophenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide has a molecular weight of 670.50 g/mol, XLogP of 4.92, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[3-ethoxy-4-[2-(4-ethylanilino)-2-oxoethoxy]-5-iodophenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide is sourced from PubChem (CID 126163495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).