2-[1-[(2,6-dioxopiperidin-3-yl)amino]propa-1,2-dienyl]benzaldehyde;ethane;molecular hydrogen

C17H22N2O3 — CID 176531257

IUPAC2-[1-[(2,6-dioxopiperidin-3-yl)amino]propa-1,2-dienyl]benzaldehyde;ethane;molecular hydrogen
SMILESC=C=C(NC1CCC(=O)NC1=O)c1ccccc1C=O.CC.[H][H]
InChIInChI=1S/C15H14N2O3.C2H6.H2/c1-2-12(11-6-4-3-5-10(11)9-18)16-13-7-8-14(19)17-15(13)20;1-2;/h3-6,9,13,16H,1,7-8H2,(H,17,19,20);1-2H3;1H
InChIKeyQHHYVCHQQSSRPB-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.29
Rot. Bonds4

About 2-[1-[(2,6-dioxopiperidin-3-yl)amino]propa-1,2-dienyl]benzaldehyde;ethane;molecular hydrogen

2-[1-[(2,6-dioxopiperidin-3-yl)amino]propa-1,2-dienyl]benzaldehyde;ethane;molecular hydrogen (PubChem CID 176531257) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-[1-[(2,6-dioxopiperidin-3-yl)amino]propa-1,2-dienyl]benzaldehyde;ethane;molecular hydrogen.

Molecular Properties

Compound Name2-[1-[(2,6-dioxopiperidin-3-yl)amino]propa-1,2-dienyl]benzaldehyde;ethane;molecular hydrogen
PubChem CID176531257
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name2-[1-[(2,6-dioxopiperidin-3-yl)amino]propa-1,2-dienyl]benzaldehyde;ethane;molecular hydrogen
SMILESC=C=C(NC1CCC(=O)NC1=O)c1ccccc1C=O.CC.[H][H]
InChIInChI=1S/C15H14N2O3.C2H6.H2/c1-2-12(11-6-4-3-5-10(11)9-18)16-13-7-8-14(19)17-15(13)20;1-2;/h3-6,9,13,16H,1,7-8H2,(H,17,19,20);1-2H3;1H
InChIKeyQHHYVCHQQSSRPB-UHFFFAOYSA-N
XLogP2.29
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dioxopiperidin-3-yl)benzamide;ethane
CID 156866709
2-acetyl-N-(2,6-dioxopiperidin-3-yl)benzamide;ethane
CID 144714237
N-[(3S)-2,6-dioxopiperidin-3-yl]-2-hydroxybenzamide
CID 141087093
N-(2,6-dioxopiperidin-3-yl)-4-fluoro-2-formylbenzamide
CID 134581835
N-[(3S)-2,6-dioxopiperidin-3-yl]-2-methoxybenzamide
CID 175838749
N-[(3R)-2,6-dioxopiperidin-3-yl]-2-methoxybenzamide
CID 165380137
ethane;ethene;3-(2-fluoroanilino)piperidine-2,6-dione;molecular hydrogen
CID 176683577
N-(2,6-dioxopiperidin-3-yl)-3-oxo-3-phenylpropanamide
CID 110463382
ethane;methyl 2-[(2,6-dioxopiperidin-3-yl)amino]sulfanylbenzoate
CID 144947844
2-hydroxy-3-(propan-2-ylamino)benzaldehyde;3-(methylamino)piperidine-2,6-dione
CID 177365985
2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-methylbenzaldehyde
CID 146411159
tert-butyl 4-[2-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-formylphenyl]ethynyl]piperidine-1-carboxylate
CID 166982444

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,6-dioxopiperidin-3-yl)amino]propa-1,2-dienyl]benzaldehyde;ethane;molecular hydrogen?
The IUPAC name of 2-[1-[(2,6-dioxopiperidin-3-yl)amino]propa-1,2-dienyl]benzaldehyde;ethane;molecular hydrogen (CID 176531257) is 2-[1-[(2,6-dioxopiperidin-3-yl)amino]propa-1,2-dienyl]benzaldehyde;ethane;molecular hydrogen.
What is the SMILES notation for 2-[1-[(2,6-dioxopiperidin-3-yl)amino]propa-1,2-dienyl]benzaldehyde;ethane;molecular hydrogen?
The canonical SMILES for 2-[1-[(2,6-dioxopiperidin-3-yl)amino]propa-1,2-dienyl]benzaldehyde;ethane;molecular hydrogen is C=C=C(NC1CCC(=O)NC1=O)c1ccccc1C=O.CC.[H][H].
What is the InChIKey of 2-[1-[(2,6-dioxopiperidin-3-yl)amino]propa-1,2-dienyl]benzaldehyde;ethane;molecular hydrogen?
The InChIKey is QHHYVCHQQSSRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3.C2H6.H2/c1-2-12(11-6-4-3-5-10(11)9-18)16-13-7-8-14(19)17-15(13)20;1-2;/h3-6,9,13,16H,1,7-8H2,(H,17,19,20);1-2H3;1H.
What are the key properties of 2-[1-[(2,6-dioxopiperidin-3-yl)amino]propa-1,2-dienyl]benzaldehyde;ethane;molecular hydrogen?
2-[1-[(2,6-dioxopiperidin-3-yl)amino]propa-1,2-dienyl]benzaldehyde;ethane;molecular hydrogen has a molecular weight of 302.37 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,6-dioxopiperidin-3-yl)amino]propa-1,2-dienyl]benzaldehyde;ethane;molecular hydrogen is sourced from PubChem (CID 176531257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).