3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-N'-hydroxybenzenecarboximidamide

C13H16N4O3 — CID 77109740

IUPAC3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1cccc(CNC2CCC(=O)NC2=O)c1
InChIInChI=1S/C13H16N4O3/c14-12(17-20)9-3-1-2-8(6-9)7-15-10-4-5-11(18)16-13(10)19/h1-3,6,10,15,20H,4-5,7H2,(H2,14,17)(H,16,18,19)
InChIKeyDTDNBDOCCMBILF-UHFFFAOYSA-N
MW276.30 g/mol
LogP-0.32
Rot. Bonds4

About 3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-N'-hydroxybenzenecarboximidamide

3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 77109740) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID77109740
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1cccc(CNC2CCC(=O)NC2=O)c1
InChIInChI=1S/C13H16N4O3/c14-12(17-20)9-3-1-2-8(6-9)7-15-10-4-5-11(18)16-13(10)19/h1-3,6,10,15,20H,4-5,7H2,(H2,14,17)(H,16,18,19)
InChIKeyDTDNBDOCCMBILF-UHFFFAOYSA-N
XLogP-0.32
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-N'-hydroxybenzenecarboximidamide (CID 77109740) is 3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-N'-hydroxybenzenecarboximidamide is NC(=NO)c1cccc(CNC2CCC(=O)NC2=O)c1.
What is the InChIKey of 3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is DTDNBDOCCMBILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c14-12(17-20)9-3-1-2-8(6-9)7-15-10-4-5-11(18)16-13(10)19/h1-3,6,10,15,20H,4-5,7H2,(H2,14,17)(H,16,18,19).
What are the key properties of 3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-N'-hydroxybenzenecarboximidamide?
3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 276.30 g/mol, XLogP of -0.32, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77109740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).