N-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-hydroxy-4-iodobenzamide

C16H18IN3O2 — CID 126074993

IUPACN-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-hydroxy-4-iodobenzamide
SMILESCCn1c(C)cc(/C=N\NC(=O)c2ccc(I)c(O)c2)c1C
InChIInChI=1S/C16H18IN3O2/c1-4-20-10(2)7-13(11(20)3)9-18-19-16(22)12-5-6-14(17)15(21)8-12/h5-9,21H,4H2,1-3H3,(H,19,22)/b18-9-
InChIKeyBHEPNZKLIXFWGM-NVMNQCDNSA-N
MW411.24 g/mol
LogP3.20
Rot. Bonds4

About N-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-hydroxy-4-iodobenzamide

N-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-hydroxy-4-iodobenzamide (PubChem CID 126074993) has the molecular formula C16H18IN3O2 and a molecular weight of 411.24 g/mol. Its IUPAC name is N-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-hydroxy-4-iodobenzamide.

Molecular Properties

Compound NameN-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-hydroxy-4-iodobenzamide
PubChem CID126074993
Molecular FormulaC16H18IN3O2
Molecular Weight411.24 g/mol
Exact Mass411.04
IUPAC NameN-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-hydroxy-4-iodobenzamide
SMILESCCn1c(C)cc(/C=N\NC(=O)c2ccc(I)c(O)c2)c1C
InChIInChI=1S/C16H18IN3O2/c1-4-20-10(2)7-13(11(20)3)9-18-19-16(22)12-5-6-14(17)15(21)8-12/h5-9,21H,4H2,1-3H3,(H,19,22)/b18-9-
InChIKeyBHEPNZKLIXFWGM-NVMNQCDNSA-N
XLogP3.20
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.24
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-tert-butyl-N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 3313861
3-hydroxy-4-iodo-N-[[1-(4-methylphenyl)-2,5-diphenylpyrrol-3-yl]methylideneamino]benzamide
CID 4195893
N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6908735
1-ethyl-N-[(2-hydroxyphenyl)methylideneamino]-2-methylbenzimidazole-5-carboxamide
CID 2641917
4-ethoxy-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17246337
N-[(Z)-[5-(dimethylamino)furan-2-yl]methylideneamino]-3-hydroxy-4-iodobenzamide
CID 126003956
3,4-dihydroxy-N-[(2-methylphenyl)methylideneamino]benzamide
CID 794492
4-acetamido-N-[(1,2,5-trimethylpyrrol-3-yl)methylideneamino]benzamide
CID 967704
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 9073069
N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzamide
CID 92851154
N-[(Z)-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 9077032
N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 9154315

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-hydroxy-4-iodobenzamide?
The IUPAC name of N-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-hydroxy-4-iodobenzamide (CID 126074993) is N-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-hydroxy-4-iodobenzamide.
What is the SMILES notation for N-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-hydroxy-4-iodobenzamide?
The canonical SMILES for N-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-hydroxy-4-iodobenzamide is CCn1c(C)cc(/C=N\NC(=O)c2ccc(I)c(O)c2)c1C.
What is the InChIKey of N-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-hydroxy-4-iodobenzamide?
The InChIKey is BHEPNZKLIXFWGM-NVMNQCDNSA-N. The full InChI is InChI=1S/C16H18IN3O2/c1-4-20-10(2)7-13(11(20)3)9-18-19-16(22)12-5-6-14(17)15(21)8-12/h5-9,21H,4H2,1-3H3,(H,19,22)/b18-9-.
What are the key properties of N-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-hydroxy-4-iodobenzamide?
N-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-hydroxy-4-iodobenzamide has a molecular weight of 411.24 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-3-hydroxy-4-iodobenzamide is sourced from PubChem (CID 126074993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).