N-[2-[2-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

C22H26IN3O6 — CID 4019616

IUPACN-[2-[2-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)NN=Cc2cc(I)c(OC(C)C)c(OC)c2)cc1OC
InChIInChI=1S/C22H26IN3O6/c1-13(2)32-21-16(23)8-14(9-19(21)31-5)11-25-26-20(27)12-24-22(28)15-6-7-17(29-3)18(10-15)30-4/h6-11,13H,12H2,1-5H3,(H,24,28)(H,26,27)
InChIKeyAKHLBMADLCGCEK-UHFFFAOYSA-N
MW555.37 g/mol
LogP2.98
Rot. Bonds10

About N-[2-[2-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide

N-[2-[2-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (PubChem CID 4019616) has the molecular formula C22H26IN3O6 and a molecular weight of 555.37 g/mol. Its IUPAC name is N-[2-[2-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[2-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
PubChem CID4019616
Molecular FormulaC22H26IN3O6
Molecular Weight555.37 g/mol
Exact Mass555.09
IUPAC NameN-[2-[2-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(=O)NN=Cc2cc(I)c(OC(C)C)c(OC)c2)cc1OC
InChIInChI=1S/C22H26IN3O6/c1-13(2)32-21-16(23)8-14(9-19(21)31-5)11-25-26-20(27)12-24-22(28)15-6-7-17(29-3)18(10-15)30-4/h6-11,13H,12H2,1-5H3,(H,24,28)(H,26,27)
InChIKeyAKHLBMADLCGCEK-UHFFFAOYSA-N
XLogP2.98
TPSA107.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.37
LogP ≤ 52.98
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-[2-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 4684508
N-[2-[2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3987065
N-[2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3946161
N-[2-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide
CID 4234617
N-[2-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 136861906
3,4-dimethoxy-N-[2-[2-[[4-(2-methylpropoxy)phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 4023456
N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 3934588
2-(2,4-dimethylphenyl)-N-[(E)-(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 133144025
3,4,5-trimethoxy-N-[2-oxo-2-[2-[[4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl]methylidene]hydrazinyl]ethyl]benzamide
CID 3342821
N-[2-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 3976369
N-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6252469
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 N-[2-[2-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[2-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide (CID 4019616) is N-[2-[2-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[2-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[2-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCC(=O)NN=Cc2cc(I)c(OC(C)C)c(OC)c2)cc1OC.
What is the InChIKey of N-[2-[2-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
The InChIKey is AKHLBMADLCGCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26IN3O6/c1-13(2)32-21-16(23)8-14(9-19(21)31-5)11-25-26-20(27)12-24-22(28)15-6-7-17(29-3)18(10-15)30-4/h6-11,13H,12H2,1-5H3,(H,24,28)(H,26,27).
What are the key properties of N-[2-[2-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide?
N-[2-[2-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide has a molecular weight of 555.37 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 4019616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).