(3Z,5E)-3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-methyliminoocta-3,5-dienal

C16H23N3O3 — CID 166981356

IUPAC(3Z,5E)-3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-methyliminoocta-3,5-dienal
SMILESCC/C=C/C=C(CN(C)C1CCC(=O)NC1=O)\C(C=O)=N\C
InChIInChI=1S/C16H23N3O3/c1-4-5-6-7-12(13(11-20)17-2)10-19(3)14-8-9-15(21)18-16(14)22/h5-7,11,14H,4,8-10H2,1-3H3,(H,18,21,22)/b6-5+,12-7-,17-13+
InChIKeyXCSXKKYYCRPJMC-WLGRHWGWSA-N
MW305.38 g/mol
LogP0.89
Rot. Bonds7

About (3Z,5E)-3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-methyliminoocta-3,5-dienal

(3Z,5E)-3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-methyliminoocta-3,5-dienal (PubChem CID 166981356) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is (3Z,5E)-3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-methyliminoocta-3,5-dienal.

Molecular Properties

Compound Name(3Z,5E)-3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-methyliminoocta-3,5-dienal
PubChem CID166981356
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name(3Z,5E)-3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-methyliminoocta-3,5-dienal
SMILESCC/C=C/C=C(CN(C)C1CCC(=O)NC1=O)\C(C=O)=N\C
InChIInChI=1S/C16H23N3O3/c1-4-5-6-7-12(13(11-20)17-2)10-19(3)14-8-9-15(21)18-16(14)22/h5-7,11,14H,4,8-10H2,1-3H3,(H,18,21,22)/b6-5+,12-7-,17-13+
InChIKeyXCSXKKYYCRPJMC-WLGRHWGWSA-N
XLogP0.89
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-hydroxybenzaldehyde;ethane
CID 166469610
N-[[(Z)-but-1-enoxy]methyl]-N-(2,6-dioxopiperidin-3-yl)acetamide
CID 139363228
2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-methylbenzaldehyde
CID 153393829
(Z)-N-(2,6-dioxopiperidin-3-yl)-N-methylpent-3-enamide
CID 167136379
3-[hex-5-ynyl(methyl)amino]piperidine-2,6-dione
CID 118882236
N-(2,6-dioxopiperidin-3-yl)-N-hydroxyacetamide
CID 145229496
N-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]propanamide;ethane
CID 153393794
(E)-N-(2,6-dioxopiperidin-3-yl)-2-ethyl-N-(1-hydroxyethyl)pent-2-enamide
CID 166993001
N-(2,6-dioxopiperidin-3-yl)-2-formyl-6-(5-hydroxypentyl)-N-methylbenzamide
CID 170109243
N-[2-[(2,6-dioxopiperidin-3-yl)-methylamino]-5-ethylphenyl]-N-methylformamide
CID 156836959
(Z,3Z)-N-(2,6-dioxopiperidin-3-yl)-3-ethylidenehept-4-enamide
CID 177240315
N-[2-[(2,6-dioxopiperidin-3-yl)-methylamino]-5-(6-hydroxyhexyl)phenyl]-N-methylformamide;ethane
CID 156860973

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-methyliminoocta-3,5-dienal?
The IUPAC name of (3Z,5E)-3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-methyliminoocta-3,5-dienal (CID 166981356) is (3Z,5E)-3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-methyliminoocta-3,5-dienal.
What is the SMILES notation for (3Z,5E)-3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-methyliminoocta-3,5-dienal?
The canonical SMILES for (3Z,5E)-3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-methyliminoocta-3,5-dienal is CC/C=C/C=C(CN(C)C1CCC(=O)NC1=O)\C(C=O)=N\C.
What is the InChIKey of (3Z,5E)-3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-methyliminoocta-3,5-dienal?
The InChIKey is XCSXKKYYCRPJMC-WLGRHWGWSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-4-5-6-7-12(13(11-20)17-2)10-19(3)14-8-9-15(21)18-16(14)22/h5-7,11,14H,4,8-10H2,1-3H3,(H,18,21,22)/b6-5+,12-7-,17-13+.
What are the key properties of (3Z,5E)-3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-methyliminoocta-3,5-dienal?
(3Z,5E)-3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-methyliminoocta-3,5-dienal has a molecular weight of 305.38 g/mol, XLogP of 0.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-methyliminoocta-3,5-dienal is sourced from PubChem (CID 166981356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).