2-(4-aminobutoxy)-N-(2,6-dioxopiperidin-3-yl)-6-formyl-N-methylbenzamide;propane

C21H31N3O5 — CID 145229559

IUPAC2-(4-aminobutoxy)-N-(2,6-dioxopiperidin-3-yl)-6-formyl-N-methylbenzamide;propane
SMILESCCC.CN(C(=O)c1c(C=O)cccc1OCCCCN)C1CCC(=O)NC1=O
InChIInChI=1S/C18H23N3O5.C3H8/c1-21(13-7-8-15(23)20-17(13)24)18(25)16-12(11-22)5-4-6-14(16)26-10-3-2-9-19;1-3-2/h4-6,11,13H,2-3,7-10,19H2,1H3,(H,20,23,24);3H2,1-2H3
InChIKeyBDBAMYJBWWLVFP-UHFFFAOYSA-N
MW405.50 g/mol
LogP1.91
Rot. Bonds8

About 2-(4-aminobutoxy)-N-(2,6-dioxopiperidin-3-yl)-6-formyl-N-methylbenzamide;propane

2-(4-aminobutoxy)-N-(2,6-dioxopiperidin-3-yl)-6-formyl-N-methylbenzamide;propane (PubChem CID 145229559) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-(4-aminobutoxy)-N-(2,6-dioxopiperidin-3-yl)-6-formyl-N-methylbenzamide;propane.

Molecular Properties

Compound Name2-(4-aminobutoxy)-N-(2,6-dioxopiperidin-3-yl)-6-formyl-N-methylbenzamide;propane
PubChem CID145229559
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Name2-(4-aminobutoxy)-N-(2,6-dioxopiperidin-3-yl)-6-formyl-N-methylbenzamide;propane
SMILESCCC.CN(C(=O)c1c(C=O)cccc1OCCCCN)C1CCC(=O)NC1=O
InChIInChI=1S/C18H23N3O5.C3H8/c1-21(13-7-8-15(23)20-17(13)24)18(25)16-12(11-22)5-4-6-14(16)26-10-3-2-9-19;1-3-2/h4-6,11,13H,2-3,7-10,19H2,1H3,(H,20,23,24);3H2,1-2H3
InChIKeyBDBAMYJBWWLVFP-UHFFFAOYSA-N
XLogP1.91
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dioxopiperidin-3-yl)-2-formyl-6-(5-hydroxypentyl)-N-methylbenzamide
CID 170109243
1-[2-acetyl-3-(4-aminobutoxy)phenyl]ethanone;3-ethylpiperidine-2,6-dione
CID 156886515
N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-(methylamino)benzamide;4-(piperazin-1-ylmethyl)benzaldehyde
CID 170979687
N-(2,6-dioxopiperidin-3-yl)-2-formyl-4-hydroxy-N-methylbenzamide
CID 142367681
N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-6-(2-oxoethoxy)benzamide
CID 145256134
4-(azetidin-3-ylmethoxy)-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide
CID 166694940
3,3-dimethylhexanoic acid;N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-6-[(1-methyltriazol-4-yl)methylamino]benzamide
CID 166132572
3-[2-(4-aminobutylamino)-2-oxoethoxy]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide
CID 145229590
2-[2-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxoprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-(2,6-dioxopiperidin-3-yl)-6-formyl-N-methylbenzamide
CID 154977784
2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-methylbenzaldehyde
CID 153393829
N-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]propanamide;ethane
CID 153393794
3-N-(2,6-dioxopiperidin-3-yl)-4-formyl-1-N-[[4-[[[2-(2-methoxyphenyl)acetyl]amino]methyl]phenyl]methyl]-3-N-methylbenzene-1,3-dicarboxamide
CID 167275625

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutoxy)-N-(2,6-dioxopiperidin-3-yl)-6-formyl-N-methylbenzamide;propane?
The IUPAC name of 2-(4-aminobutoxy)-N-(2,6-dioxopiperidin-3-yl)-6-formyl-N-methylbenzamide;propane (CID 145229559) is 2-(4-aminobutoxy)-N-(2,6-dioxopiperidin-3-yl)-6-formyl-N-methylbenzamide;propane.
What is the SMILES notation for 2-(4-aminobutoxy)-N-(2,6-dioxopiperidin-3-yl)-6-formyl-N-methylbenzamide;propane?
The canonical SMILES for 2-(4-aminobutoxy)-N-(2,6-dioxopiperidin-3-yl)-6-formyl-N-methylbenzamide;propane is CCC.CN(C(=O)c1c(C=O)cccc1OCCCCN)C1CCC(=O)NC1=O.
What is the InChIKey of 2-(4-aminobutoxy)-N-(2,6-dioxopiperidin-3-yl)-6-formyl-N-methylbenzamide;propane?
The InChIKey is BDBAMYJBWWLVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5.C3H8/c1-21(13-7-8-15(23)20-17(13)24)18(25)16-12(11-22)5-4-6-14(16)26-10-3-2-9-19;1-3-2/h4-6,11,13H,2-3,7-10,19H2,1H3,(H,20,23,24);3H2,1-2H3.
What are the key properties of 2-(4-aminobutoxy)-N-(2,6-dioxopiperidin-3-yl)-6-formyl-N-methylbenzamide;propane?
2-(4-aminobutoxy)-N-(2,6-dioxopiperidin-3-yl)-6-formyl-N-methylbenzamide;propane has a molecular weight of 405.50 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutoxy)-N-(2,6-dioxopiperidin-3-yl)-6-formyl-N-methylbenzamide;propane is sourced from PubChem (CID 145229559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).