3-ethoxy-N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methoxybenzamide

C28H30IN3O6 — CID 126333134

IUPAC3-ethoxy-N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methoxybenzamide
SMILESCCOc1cc(C(=O)N/N=C/c2cc(I)c(OCC(=O)Nc3ccc(C)cc3)c(OCC)c2)ccc1OC
InChIInChI=1S/C28H30IN3O6/c1-5-36-24-15-20(9-12-23(24)35-4)28(34)32-30-16-19-13-22(29)27(25(14-19)37-6-2)38-17-26(33)31-21-10-7-18(3)8-11-21/h7-16H,5-6,17H2,1-4H3,(H,31,33)(H,32,34)/b30-16+
InChIKeyPPXBQTCWLLYQRH-OKCVXOCRSA-N
MW631.47 g/mol
LogP5.19
Rot. Bonds12

About 3-ethoxy-N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methoxybenzamide

3-ethoxy-N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methoxybenzamide (PubChem CID 126333134) has the molecular formula C28H30IN3O6 and a molecular weight of 631.47 g/mol. Its IUPAC name is 3-ethoxy-N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methoxybenzamide.

Molecular Properties

Compound Name3-ethoxy-N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methoxybenzamide
PubChem CID126333134
Molecular FormulaC28H30IN3O6
Molecular Weight631.47 g/mol
Exact Mass631.12
IUPAC Name3-ethoxy-N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methoxybenzamide
SMILESCCOc1cc(C(=O)N/N=C/c2cc(I)c(OCC(=O)Nc3ccc(C)cc3)c(OCC)c2)ccc1OC
InChIInChI=1S/C28H30IN3O6/c1-5-36-24-15-20(9-12-23(24)35-4)28(34)32-30-16-19-13-22(29)27(25(14-19)37-6-2)38-17-26(33)31-21-10-7-18(3)8-11-21/h7-16H,5-6,17H2,1-4H3,(H,31,33)(H,32,34)/b30-16+
InChIKeyPPXBQTCWLLYQRH-OKCVXOCRSA-N
XLogP5.19
TPSA107.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.47
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126322604
3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 126325443
N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126262323
N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-methylbenzamide
CID 126266022
N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126307211
N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126318859
N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126309260
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126323799
4-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126200271
N-[(E)-[3,5-dibromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126326052
2-[4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126321569
3-ethoxy-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126366956

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methoxybenzamide?
The IUPAC name of 3-ethoxy-N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methoxybenzamide (CID 126333134) is 3-ethoxy-N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methoxybenzamide.
What is the SMILES notation for 3-ethoxy-N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methoxybenzamide?
The canonical SMILES for 3-ethoxy-N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methoxybenzamide is CCOc1cc(C(=O)N/N=C/c2cc(I)c(OCC(=O)Nc3ccc(C)cc3)c(OCC)c2)ccc1OC.
What is the InChIKey of 3-ethoxy-N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methoxybenzamide?
The InChIKey is PPXBQTCWLLYQRH-OKCVXOCRSA-N. The full InChI is InChI=1S/C28H30IN3O6/c1-5-36-24-15-20(9-12-23(24)35-4)28(34)32-30-16-19-13-22(29)27(25(14-19)37-6-2)38-17-26(33)31-21-10-7-18(3)8-11-21/h7-16H,5-6,17H2,1-4H3,(H,31,33)(H,32,34)/b30-16+.
What are the key properties of 3-ethoxy-N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methoxybenzamide?
3-ethoxy-N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methoxybenzamide has a molecular weight of 631.47 g/mol, XLogP of 5.19, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[(E)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-methoxybenzamide is sourced from PubChem (CID 126333134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).