3-iodo-N-[1-(4-methoxyphenyl)propan-2-ylideneamino]benzamide

C17H17IN2O2 — CID 3923844

IUPAC3-iodo-N-[1-(4-methoxyphenyl)propan-2-ylideneamino]benzamide
SMILESCOc1ccc(CC(C)=NNC(=O)c2cccc(I)c2)cc1
InChIInChI=1S/C17H17IN2O2/c1-12(10-13-6-8-16(22-2)9-7-13)19-20-17(21)14-4-3-5-15(18)11-14/h3-9,11H,10H2,1-2H3,(H,20,21)
InChIKeyCBZHLGYRMINUBY-UHFFFAOYSA-N
MW408.24 g/mol
LogP3.65
Rot. Bonds5

About 3-iodo-N-[1-(4-methoxyphenyl)propan-2-ylideneamino]benzamide

3-iodo-N-[1-(4-methoxyphenyl)propan-2-ylideneamino]benzamide (PubChem CID 3923844) has the molecular formula C17H17IN2O2 and a molecular weight of 408.24 g/mol. Its IUPAC name is 3-iodo-N-[1-(4-methoxyphenyl)propan-2-ylideneamino]benzamide.

Molecular Properties

Compound Name3-iodo-N-[1-(4-methoxyphenyl)propan-2-ylideneamino]benzamide
PubChem CID3923844
Molecular FormulaC17H17IN2O2
Molecular Weight408.24 g/mol
Exact Mass408.03
IUPAC Name3-iodo-N-[1-(4-methoxyphenyl)propan-2-ylideneamino]benzamide
SMILESCOc1ccc(CC(C)=NNC(=O)c2cccc(I)c2)cc1
InChIInChI=1S/C17H17IN2O2/c1-12(10-13-6-8-16(22-2)9-7-13)19-20-17(21)14-4-3-5-15(18)11-14/h3-9,11H,10H2,1-2H3,(H,20,21)
InChIKeyCBZHLGYRMINUBY-UHFFFAOYSA-N
XLogP3.65
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.24
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-methoxy-N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]benzamide
CID 9359348
2-bromo-N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]benzamide
CID 7937148
N-[1-(2,4-dimethoxyphenyl)ethylideneamino]-3-iodobenzamide;oxalic acid
CID 171151393
3-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide
CID 3105446
N'-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]oxamide
CID 9120892
N-[1,2-bis(4-methoxyphenyl)ethyl]-3-iodobenzamide
CID 56728750
(5S)-N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7988280
N-[(Z)-1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]-3,5-dimethoxybenzamide
CID 9461207
N-[(Z)-1-(4-methoxyphenyl)propan-2-ylideneamino]cyclopropanecarboxamide
CID 9234745
N'-[1-(4-methoxyphenyl)propan-2-ylideneamino]-N-propan-2-yloxamide
CID 3873637
3-iodo-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 2236745
3-iodo-N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]benzamide
CID 100513830

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-[1-(4-methoxyphenyl)propan-2-ylideneamino]benzamide?
The IUPAC name of 3-iodo-N-[1-(4-methoxyphenyl)propan-2-ylideneamino]benzamide (CID 3923844) is 3-iodo-N-[1-(4-methoxyphenyl)propan-2-ylideneamino]benzamide.
What is the SMILES notation for 3-iodo-N-[1-(4-methoxyphenyl)propan-2-ylideneamino]benzamide?
The canonical SMILES for 3-iodo-N-[1-(4-methoxyphenyl)propan-2-ylideneamino]benzamide is COc1ccc(CC(C)=NNC(=O)c2cccc(I)c2)cc1.
What is the InChIKey of 3-iodo-N-[1-(4-methoxyphenyl)propan-2-ylideneamino]benzamide?
The InChIKey is CBZHLGYRMINUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17IN2O2/c1-12(10-13-6-8-16(22-2)9-7-13)19-20-17(21)14-4-3-5-15(18)11-14/h3-9,11H,10H2,1-2H3,(H,20,21).
What are the key properties of 3-iodo-N-[1-(4-methoxyphenyl)propan-2-ylideneamino]benzamide?
3-iodo-N-[1-(4-methoxyphenyl)propan-2-ylideneamino]benzamide has a molecular weight of 408.24 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-[1-(4-methoxyphenyl)propan-2-ylideneamino]benzamide is sourced from PubChem (CID 3923844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).