3,4-diethoxy-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]benzamide

C19H21IN2O5 — CID 137068545

IUPAC3,4-diethoxy-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]benzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(I)c(O)c(OC)c2)cc1OCC
InChIInChI=1S/C19H21IN2O5/c1-4-26-15-7-6-13(10-16(15)27-5-2)19(24)22-21-11-12-8-14(20)18(23)17(9-12)25-3/h6-11,23H,4-5H2,1-3H3,(H,22,24)/b21-11+
InChIKeyYTGVYOFIRIJSPK-SRZZPIQSSA-N
MW484.29 g/mol
LogP3.57
Rot. Bonds8

About 3,4-diethoxy-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]benzamide

3,4-diethoxy-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]benzamide (PubChem CID 137068545) has the molecular formula C19H21IN2O5 and a molecular weight of 484.29 g/mol. Its IUPAC name is 3,4-diethoxy-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3,4-diethoxy-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]benzamide
PubChem CID137068545
Molecular FormulaC19H21IN2O5
Molecular Weight484.29 g/mol
Exact Mass484.05
IUPAC Name3,4-diethoxy-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]benzamide
SMILESCCOc1ccc(C(=O)N/N=C/c2cc(I)c(O)c(OC)c2)cc1OCC
InChIInChI=1S/C19H21IN2O5/c1-4-26-15-7-6-13(10-16(15)27-5-2)19(24)22-21-11-12-8-14(20)18(23)17(9-12)25-3/h6-11,23H,4-5H2,1-3H3,(H,22,24)/b21-11+
InChIKeyYTGVYOFIRIJSPK-SRZZPIQSSA-N
XLogP3.57
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.29
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 126320076
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 137068504
N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4-methylbenzamide
CID 137068277
3-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 126329810
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126324627
N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-methoxybenzamide
CID 137117417
2-(2-ethoxyphenoxy)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
CID 135614416
N-[2-[2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3987065
4-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]benzamide
CID 135644310
4-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]benzamide
CID 135579323
4-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 126329471
2-[4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126321569

Frequently Asked Questions

What is the IUPAC name of 3,4-diethoxy-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 3,4-diethoxy-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]benzamide (CID 137068545) is 3,4-diethoxy-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3,4-diethoxy-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 3,4-diethoxy-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]benzamide is CCOc1ccc(C(=O)N/N=C/c2cc(I)c(O)c(OC)c2)cc1OCC.
What is the InChIKey of 3,4-diethoxy-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is YTGVYOFIRIJSPK-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H21IN2O5/c1-4-26-15-7-6-13(10-16(15)27-5-2)19(24)22-21-11-12-8-14(20)18(23)17(9-12)25-3/h6-11,23H,4-5H2,1-3H3,(H,22,24)/b21-11+.
What are the key properties of 3,4-diethoxy-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]benzamide?
3,4-diethoxy-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 484.29 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 137068545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).