N-[1-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

C21H24IN3O4 — CID 4002249

IUPACN-[1-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCOc1cc(C=NNC(=O)C(NC(=O)c2ccccc2)C(C)C)cc(I)c1OC
InChIInChI=1S/C21H24IN3O4/c1-13(2)18(24-20(26)15-8-6-5-7-9-15)21(27)25-23-12-14-10-16(22)19(29-4)17(11-14)28-3/h5-13,18H,1-4H3,(H,24,26)(H,25,27)
InChIKeyHTSPAPGWYFPREP-UHFFFAOYSA-N
MW509.34 g/mol
LogP3.21
Rot. Bonds8

About N-[1-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide

N-[1-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 4002249) has the molecular formula C21H24IN3O4 and a molecular weight of 509.34 g/mol. Its IUPAC name is N-[1-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID4002249
Molecular FormulaC21H24IN3O4
Molecular Weight509.34 g/mol
Exact Mass509.08
IUPAC NameN-[1-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCOc1cc(C=NNC(=O)C(NC(=O)c2ccccc2)C(C)C)cc(I)c1OC
InChIInChI=1S/C21H24IN3O4/c1-13(2)18(24-20(26)15-8-6-5-7-9-15)21(27)25-23-12-14-10-16(22)19(29-4)17(11-14)28-3/h5-13,18H,1-4H3,(H,24,26)(H,25,27)
InChIKeyHTSPAPGWYFPREP-UHFFFAOYSA-N
XLogP3.21
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.34
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3383936
2-[4-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 5020773
3,4-dichloro-N-[1-[2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3615868
N-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3657472
2-fluoro-N-[1-[2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3987068
N-[(2S)-1-(2-benzylidenehydrazinyl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 129360194
N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 4994616
N-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 5218424
N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 3940379
4-methoxy-N-[1-oxo-1-[2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]propan-2-yl]benzamide
CID 4300570
4-fluoro-N-[1-[2-[(2-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3983098
3-chloro-N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3354429

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of N-[1-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide (CID 4002249) is N-[1-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[1-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[1-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is COc1cc(C=NNC(=O)C(NC(=O)c2ccccc2)C(C)C)cc(I)c1OC.
What is the InChIKey of N-[1-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is HTSPAPGWYFPREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24IN3O4/c1-13(2)18(24-20(26)15-8-6-5-7-9-15)21(27)25-23-12-14-10-16(22)19(29-4)17(11-14)28-3/h5-13,18H,1-4H3,(H,24,26)(H,25,27).
What are the key properties of N-[1-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide?
N-[1-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 509.34 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 4002249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).