3-ethoxy-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-propoxybenzamide

C22H27IN2O5 — CID 126320076

IUPAC3-ethoxy-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(I)c(OCC)c(OC)c2)cc1OCC
InChIInChI=1S/C22H27IN2O5/c1-5-10-30-18-9-8-16(13-19(18)28-6-2)22(26)25-24-14-15-11-17(23)21(29-7-3)20(12-15)27-4/h8-9,11-14H,5-7,10H2,1-4H3,(H,25,26)/b24-14+
InChIKeyJJZHKZYUSBWUMY-ZVHZXABRSA-N
MW526.37 g/mol
LogP4.65
Rot. Bonds11

About 3-ethoxy-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-propoxybenzamide

3-ethoxy-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-propoxybenzamide (PubChem CID 126320076) has the molecular formula C22H27IN2O5 and a molecular weight of 526.37 g/mol. Its IUPAC name is 3-ethoxy-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-propoxybenzamide.

Molecular Properties

Compound Name3-ethoxy-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-propoxybenzamide
PubChem CID126320076
Molecular FormulaC22H27IN2O5
Molecular Weight526.37 g/mol
Exact Mass526.10
IUPAC Name3-ethoxy-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(I)c(OCC)c(OC)c2)cc1OCC
InChIInChI=1S/C22H27IN2O5/c1-5-10-30-18-9-8-16(13-19(18)28-6-2)22(26)25-24-14-15-11-17(23)21(29-7-3)20(12-15)27-4/h8-9,11-14H,5-7,10H2,1-4H3,(H,25,26)/b24-14+
InChIKeyJJZHKZYUSBWUMY-ZVHZXABRSA-N
XLogP4.65
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.37
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 126329810
4-ethoxy-N-[(Z)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]benzamide
CID 29148846
3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 126325443
3-ethoxy-N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 126324922
N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126326152
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126321202
4-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 126329471
3,4-diethoxy-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]benzamide
CID 137068545
N-[(E)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126341638
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126323803
2-[4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126321569
3,4-diethoxy-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
CID 126336688

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-propoxybenzamide?
The IUPAC name of 3-ethoxy-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-propoxybenzamide (CID 126320076) is 3-ethoxy-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-propoxybenzamide.
What is the SMILES notation for 3-ethoxy-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-propoxybenzamide?
The canonical SMILES for 3-ethoxy-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2cc(I)c(OCC)c(OC)c2)cc1OCC.
What is the InChIKey of 3-ethoxy-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-propoxybenzamide?
The InChIKey is JJZHKZYUSBWUMY-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H27IN2O5/c1-5-10-30-18-9-8-16(13-19(18)28-6-2)22(26)25-24-14-15-11-17(23)21(29-7-3)20(12-15)27-4/h8-9,11-14H,5-7,10H2,1-4H3,(H,25,26)/b24-14+.
What are the key properties of 3-ethoxy-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-propoxybenzamide?
3-ethoxy-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-propoxybenzamide has a molecular weight of 526.37 g/mol, XLogP of 4.65, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-propoxybenzamide is sourced from PubChem (CID 126320076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).