N-[2-[2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

C20H22IN3O6 — CID 3987065

IUPACN-[2-[2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCCOc1cc(C=NNC(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc(I)c1O
InChIInChI=1S/C20H22IN3O6/c1-4-30-17-8-12(7-14(21)19(17)26)10-23-24-18(25)11-22-20(27)13-5-6-15(28-2)16(9-13)29-3/h5-10,26H,4,11H2,1-3H3,(H,22,27)(H,24,25)
InChIKeyADGLFUJZCXGHHO-UHFFFAOYSA-N
MW527.32 g/mol
LogP2.29
Rot. Bonds9

About N-[2-[2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

N-[2-[2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (PubChem CID 3987065) has the molecular formula C20H22IN3O6 and a molecular weight of 527.32 g/mol. Its IUPAC name is N-[2-[2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
PubChem CID3987065
Molecular FormulaC20H22IN3O6
Molecular Weight527.32 g/mol
Exact Mass527.06
IUPAC NameN-[2-[2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCCOc1cc(C=NNC(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc(I)c1O
InChIInChI=1S/C20H22IN3O6/c1-4-30-17-8-12(7-14(21)19(17)26)10-23-24-18(25)11-22-20(27)13-5-6-15(28-2)16(9-13)29-3/h5-10,26H,4,11H2,1-3H3,(H,22,27)(H,24,25)
InChIKeyADGLFUJZCXGHHO-UHFFFAOYSA-N
XLogP2.29
TPSA118.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.32
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N-[2-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 4684508
N-[2-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 136870210
3,4-diethoxy-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]benzamide
CID 137068545
N-[2-[2-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 4019616
N-[2-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 136861906
methyl 2-[2-bromo-4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 5236397
2-[4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-iodophenoxy]acetic acid
CID 126321569
N-[2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3946161
N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4-methylbenzamide
CID 137068277
N-[2-[2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 4995669
2-(2-ethoxyphenoxy)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]acetamide
CID 135614416
N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-methoxybenzamide
CID 137117417

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (CID 3987065) is N-[2-[2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is CCOc1cc(C=NNC(=O)CNC(=O)c2ccc(OC)c(OC)c2)cc(I)c1O.
What is the InChIKey of N-[2-[2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The InChIKey is ADGLFUJZCXGHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22IN3O6/c1-4-30-17-8-12(7-14(21)19(17)26)10-23-24-18(25)11-22-20(27)13-5-6-15(28-2)16(9-13)29-3/h5-10,26H,4,11H2,1-3H3,(H,22,27)(H,24,25).
What are the key properties of N-[2-[2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
N-[2-[2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide has a molecular weight of 527.32 g/mol, XLogP of 2.29, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 3987065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).