2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-[[(E)-2-methylbut-1-en-3-ynoxy]methylamino]benzaldehyde

C20H23N3O4 — CID 153393843

IUPAC2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-[[(E)-2-methylbut-1-en-3-ynoxy]methylamino]benzaldehyde
SMILESC#C/C(C)=C/OCNc1cccc(C=O)c1CN(C)C1CCC(=O)NC1=O
InChIInChI=1S/C20H23N3O4/c1-4-14(2)12-27-13-21-17-7-5-6-15(11-24)16(17)10-23(3)18-8-9-19(25)22-20(18)26/h1,5-7,11-12,18,21H,8-10,13H2,2-3H3,(H,22,25,26)/b14-12+
InChIKeyZNURIJKMGWAHCQ-WYMLVPIESA-N
MW369.42 g/mol
LogP1.66
Rot. Bonds8

About 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-[[(E)-2-methylbut-1-en-3-ynoxy]methylamino]benzaldehyde

2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-[[(E)-2-methylbut-1-en-3-ynoxy]methylamino]benzaldehyde (PubChem CID 153393843) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-[[(E)-2-methylbut-1-en-3-ynoxy]methylamino]benzaldehyde.

Molecular Properties

Compound Name2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-[[(E)-2-methylbut-1-en-3-ynoxy]methylamino]benzaldehyde
PubChem CID153393843
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-[[(E)-2-methylbut-1-en-3-ynoxy]methylamino]benzaldehyde
SMILESC#C/C(C)=C/OCNc1cccc(C=O)c1CN(C)C1CCC(=O)NC1=O
InChIInChI=1S/C20H23N3O4/c1-4-14(2)12-27-13-21-17-7-5-6-15(11-24)16(17)10-23(3)18-8-9-19(25)22-20(18)26/h1,5-7,11-12,18,21H,8-10,13H2,2-3H3,(H,22,25,26)/b14-12+
InChIKeyZNURIJKMGWAHCQ-WYMLVPIESA-N
XLogP1.66
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]propanamide;ethane
CID 153393794
2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-methylbenzaldehyde
CID 153393829
1-[2-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylanilino]acetyl]-N-[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]piperidine-4-carboxamide
CID 167471547
2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-(8-piperidin-1-yloctylsulfanyl)benzaldehyde
CID 166921342
3-[[4-[(dicyclopropylmethylamino)methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde
CID 166921030
2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-hydroxybenzaldehyde;ethane
CID 166469610
2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]benzaldehyde
CID 131999638
3-[[3-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde
CID 166920927
N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-3-(5-oxopentylamino)benzamide;methanol
CID 154690124
tert-butyl 4-[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]piperidine-1-carbonyl]piperidine-1-carboxylate
CID 172590476
N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-(methylamino)benzamide;4-(piperazin-1-ylmethyl)benzaldehyde
CID 170979687
N-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]-3-(2-hydroxyphenyl)prop-2-ynamide
CID 167288448

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-[[(E)-2-methylbut-1-en-3-ynoxy]methylamino]benzaldehyde?
The IUPAC name of 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-[[(E)-2-methylbut-1-en-3-ynoxy]methylamino]benzaldehyde (CID 153393843) is 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-[[(E)-2-methylbut-1-en-3-ynoxy]methylamino]benzaldehyde.
What is the SMILES notation for 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-[[(E)-2-methylbut-1-en-3-ynoxy]methylamino]benzaldehyde?
The canonical SMILES for 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-[[(E)-2-methylbut-1-en-3-ynoxy]methylamino]benzaldehyde is C#C/C(C)=C/OCNc1cccc(C=O)c1CN(C)C1CCC(=O)NC1=O.
What is the InChIKey of 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-[[(E)-2-methylbut-1-en-3-ynoxy]methylamino]benzaldehyde?
The InChIKey is ZNURIJKMGWAHCQ-WYMLVPIESA-N. The full InChI is InChI=1S/C20H23N3O4/c1-4-14(2)12-27-13-21-17-7-5-6-15(11-24)16(17)10-23(3)18-8-9-19(25)22-20(18)26/h1,5-7,11-12,18,21H,8-10,13H2,2-3H3,(H,22,25,26)/b14-12+.
What are the key properties of 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-[[(E)-2-methylbut-1-en-3-ynoxy]methylamino]benzaldehyde?
2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-[[(E)-2-methylbut-1-en-3-ynoxy]methylamino]benzaldehyde has a molecular weight of 369.42 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-[[(E)-2-methylbut-1-en-3-ynoxy]methylamino]benzaldehyde is sourced from PubChem (CID 153393843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).