5-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-2-iodopyridin-3-ol

C12H17IN4O2 — CID 58053729

IUPAC5-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-2-iodopyridin-3-ol
SMILESCCN1CCN(/C(=N/O)c2cnc(I)c(O)c2)CC1
InChIInChI=1S/C12H17IN4O2/c1-2-16-3-5-17(6-4-16)12(15-19)9-7-10(18)11(13)14-8-9/h7-8,18-19H,2-6H2,1H3/b15-12+
InChIKeyTZHOBKKEJVAJAC-NTCAYCPXSA-N
MW376.20 g/mol
LogP1.17
Rot. Bonds2

About 5-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-2-iodopyridin-3-ol

5-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-2-iodopyridin-3-ol (PubChem CID 58053729) has the molecular formula C12H17IN4O2 and a molecular weight of 376.20 g/mol. Its IUPAC name is 5-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-2-iodopyridin-3-ol.

Molecular Properties

Compound Name5-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-2-iodopyridin-3-ol
PubChem CID58053729
Molecular FormulaC12H17IN4O2
Molecular Weight376.20 g/mol
Exact Mass376.04
IUPAC Name5-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-2-iodopyridin-3-ol
SMILESCCN1CCN(/C(=N/O)c2cnc(I)c(O)c2)CC1
InChIInChI=1S/C12H17IN4O2/c1-2-16-3-5-17(6-4-16)12(15-19)9-7-10(18)11(13)14-8-9/h7-8,18-19H,2-6H2,1H3/b15-12+
InChIKeyTZHOBKKEJVAJAC-NTCAYCPXSA-N
XLogP1.17
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromophenyl)-(4-ethylpiperazin-1-yl)methylidene]hydroxylamine
CID 76670972
4-ethyl-N'-hydroxypiperazine-1-carboximidamide
CID 62481069
1-[4-[2-(4-ethylpiperazin-1-yl)pyrimidine-5-carbonyl]piperazin-1-yl]ethanone
CID 109254149
4-(4-ethylpiperazine-1-carbonyl)-N'-hydroxybenzenecarboximidamide
CID 43333210
[2-(benzylamino)pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109253999
2-bromo-4-[(4-ethylpiperazin-1-yl)methyl]phenol
CID 115280835
(4-ethylpiperazin-1-yl)-[6-(propylamino)-3-pyridinyl]methanone
CID 62172305
(4-ethylpiperazin-1-yl)-[2-[(2-fluorophenyl)methylamino]pyrimidin-5-yl]methanone
CID 109254005
1,4,7,10,13,16-hexaethyl-1,4,7,10,13,16-hexazacyclooctadecane
CID 66730221
[2-(3,4-dimethylanilino)pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109254066
[5-(aminomethyl)-2-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 63722502
(4-amino-6-methyl-3-pyridinyl)-(4-ethylpiperazin-1-yl)methanone
CID 81236941

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-2-iodopyridin-3-ol?
The IUPAC name of 5-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-2-iodopyridin-3-ol (CID 58053729) is 5-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-2-iodopyridin-3-ol.
What is the SMILES notation for 5-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-2-iodopyridin-3-ol?
The canonical SMILES for 5-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-2-iodopyridin-3-ol is CCN1CCN(/C(=N/O)c2cnc(I)c(O)c2)CC1.
What is the InChIKey of 5-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-2-iodopyridin-3-ol?
The InChIKey is TZHOBKKEJVAJAC-NTCAYCPXSA-N. The full InChI is InChI=1S/C12H17IN4O2/c1-2-16-3-5-17(6-4-16)12(15-19)9-7-10(18)11(13)14-8-9/h7-8,18-19H,2-6H2,1H3/b15-12+.
What are the key properties of 5-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-2-iodopyridin-3-ol?
5-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-2-iodopyridin-3-ol has a molecular weight of 376.20 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-C-(4-ethylpiperazin-1-yl)-N-hydroxycarbonimidoyl]-2-iodopyridin-3-ol is sourced from PubChem (CID 58053729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).