5-cyclobutyloxy-2-methylbenzaldehyde;N-(2,6-dioxopiperidin-3-yl)-N-methylformamide;methanamine

C20H29N3O5 — CID 156711586

IUPAC5-cyclobutyloxy-2-methylbenzaldehyde;N-(2,6-dioxopiperidin-3-yl)-N-methylformamide;methanamine
SMILESCN.CN(C=O)C1CCC(=O)NC1=O.Cc1ccc(OC2CCC2)cc1C=O
InChIInChI=1S/C12H14O2.C7H10N2O3.CH5N/c1-9-5-6-12(7-10(9)8-13)14-11-3-2-4-11;1-9(4-10)5-2-3-6(11)8-7(5)12;1-2/h5-8,11H,2-4H2,1H3;4-5H,2-3H2,1H3,(H,8,11,12);2H2,1H3
InChIKeyHQBDHLKZSYYANN-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.19
Rot. Bonds5

About 5-cyclobutyloxy-2-methylbenzaldehyde;N-(2,6-dioxopiperidin-3-yl)-N-methylformamide;methanamine

5-cyclobutyloxy-2-methylbenzaldehyde;N-(2,6-dioxopiperidin-3-yl)-N-methylformamide;methanamine (PubChem CID 156711586) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is 5-cyclobutyloxy-2-methylbenzaldehyde;N-(2,6-dioxopiperidin-3-yl)-N-methylformamide;methanamine.

Molecular Properties

Compound Name5-cyclobutyloxy-2-methylbenzaldehyde;N-(2,6-dioxopiperidin-3-yl)-N-methylformamide;methanamine
PubChem CID156711586
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name5-cyclobutyloxy-2-methylbenzaldehyde;N-(2,6-dioxopiperidin-3-yl)-N-methylformamide;methanamine
SMILESCN.CN(C=O)C1CCC(=O)NC1=O.Cc1ccc(OC2CCC2)cc1C=O
InChIInChI=1S/C12H14O2.C7H10N2O3.CH5N/c1-9-5-6-12(7-10(9)8-13)14-11-3-2-4-11;1-9(4-10)5-2-3-6(11)8-7(5)12;1-2/h5-8,11H,2-4H2,1H3;4-5H,2-3H2,1H3,(H,8,11,12);2H2,1H3
InChIKeyHQBDHLKZSYYANN-UHFFFAOYSA-N
XLogP1.19
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-methylbenzaldehyde
CID 153393829
4-(1,4-dioxaspiro[4.5]decan-8-yloxy)-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide
CID 155358236
N-(2,6-dioxopiperidin-3-yl)-N-[[2-methyl-5-[(3S)-1-(quinolin-6-ylmethyl)pyrrolidin-3-yl]oxyphenyl]methyl]formamide
CID 174283747
3-[4-(2-aminoethoxy)-N,2-dimethylanilino]piperidine-2,6-dione
CID 176968224
4-(azetidin-3-ylmethoxy)-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide
CID 166694940
N-[(5-bromo-2-methylphenyl)methyl]-N-(2,6-dioxopiperidin-3-yl)formamide
CID 134579839
N-(2,3-dimethoxy-4-methylphenyl)-N-(2,6-dioxopiperidin-3-yl)formamide
CID 177010821
2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-hydroxybenzaldehyde;ethane
CID 166469610
3-[4-(2-aminoethoxy)-N,2-dimethylanilino]piperidine-2,6-dione;butanal;ethane
CID 176968223
3-(6-cyclopentyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;ethane
CID 153391942
N-(2,6-dioxopiperidin-3-yl)-2-formyl-4-hydroxy-N-methylbenzamide
CID 142367681
3-(6-cyclohexyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;ethane
CID 153391960

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyloxy-2-methylbenzaldehyde;N-(2,6-dioxopiperidin-3-yl)-N-methylformamide;methanamine?
The IUPAC name of 5-cyclobutyloxy-2-methylbenzaldehyde;N-(2,6-dioxopiperidin-3-yl)-N-methylformamide;methanamine (CID 156711586) is 5-cyclobutyloxy-2-methylbenzaldehyde;N-(2,6-dioxopiperidin-3-yl)-N-methylformamide;methanamine.
What is the SMILES notation for 5-cyclobutyloxy-2-methylbenzaldehyde;N-(2,6-dioxopiperidin-3-yl)-N-methylformamide;methanamine?
The canonical SMILES for 5-cyclobutyloxy-2-methylbenzaldehyde;N-(2,6-dioxopiperidin-3-yl)-N-methylformamide;methanamine is CN.CN(C=O)C1CCC(=O)NC1=O.Cc1ccc(OC2CCC2)cc1C=O.
What is the InChIKey of 5-cyclobutyloxy-2-methylbenzaldehyde;N-(2,6-dioxopiperidin-3-yl)-N-methylformamide;methanamine?
The InChIKey is HQBDHLKZSYYANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2.C7H10N2O3.CH5N/c1-9-5-6-12(7-10(9)8-13)14-11-3-2-4-11;1-9(4-10)5-2-3-6(11)8-7(5)12;1-2/h5-8,11H,2-4H2,1H3;4-5H,2-3H2,1H3,(H,8,11,12);2H2,1H3.
What are the key properties of 5-cyclobutyloxy-2-methylbenzaldehyde;N-(2,6-dioxopiperidin-3-yl)-N-methylformamide;methanamine?
5-cyclobutyloxy-2-methylbenzaldehyde;N-(2,6-dioxopiperidin-3-yl)-N-methylformamide;methanamine has a molecular weight of 391.47 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyloxy-2-methylbenzaldehyde;N-(2,6-dioxopiperidin-3-yl)-N-methylformamide;methanamine is sourced from PubChem (CID 156711586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).