2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-methoxybenzaldehyde

C14H16N2O4 — CID 139483413

IUPAC2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-methoxybenzaldehyde
SMILESCOc1cccc(CNC2CCC(=O)NC2=O)c1C=O
InChIInChI=1S/C14H16N2O4/c1-20-12-4-2-3-9(10(12)8-17)7-15-11-5-6-13(18)16-14(11)19/h2-4,8,11,15H,5-7H2,1H3,(H,16,18,19)
InChIKeyPLYHVYVHNRXMPU-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.40
Rot. Bonds5

About 2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-methoxybenzaldehyde

2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-methoxybenzaldehyde (PubChem CID 139483413) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-methoxybenzaldehyde.

Molecular Properties

Compound Name2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-methoxybenzaldehyde
PubChem CID139483413
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-methoxybenzaldehyde
SMILESCOc1cccc(CNC2CCC(=O)NC2=O)c1C=O
InChIInChI=1S/C14H16N2O4/c1-20-12-4-2-3-9(10(12)8-17)7-15-11-5-6-13(18)16-14(11)19/h2-4,8,11,15H,5-7H2,1H3,(H,16,18,19)
InChIKeyPLYHVYVHNRXMPU-UHFFFAOYSA-N
XLogP0.40
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-methoxybenzaldehyde?
The IUPAC name of 2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-methoxybenzaldehyde (CID 139483413) is 2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-methoxybenzaldehyde.
What is the SMILES notation for 2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-methoxybenzaldehyde?
The canonical SMILES for 2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-methoxybenzaldehyde is COc1cccc(CNC2CCC(=O)NC2=O)c1C=O.
What is the InChIKey of 2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-methoxybenzaldehyde?
The InChIKey is PLYHVYVHNRXMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-20-12-4-2-3-9(10(12)8-17)7-15-11-5-6-13(18)16-14(11)19/h2-4,8,11,15H,5-7H2,1H3,(H,16,18,19).
What are the key properties of 2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-methoxybenzaldehyde?
2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-methoxybenzaldehyde has a molecular weight of 276.29 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-methoxybenzaldehyde is sourced from PubChem (CID 139483413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).