2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl 2-(dimethylamino)acetate

C19H22N4O6 — CID 69247962

IUPAC2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl 2-(dimethylamino)acetate
SMILESCN(C)CC(=O)OCCN1C(=O)CCC(N2C(=O)c3cccc(N)c3C2=O)C1=O
InChIInChI=1S/C19H22N4O6/c1-21(2)10-15(25)29-9-8-22-14(24)7-6-13(18(22)27)23-17(26)11-4-3-5-12(20)16(11)19(23)28/h3-5,13H,6-10,20H2,1-2H3
InChIKeyBVXHUVHRFJVYHA-UHFFFAOYSA-N
MW402.41 g/mol
LogP-0.51
Rot. Bonds6

About 2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl 2-(dimethylamino)acetate

2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl 2-(dimethylamino)acetate (PubChem CID 69247962) has the molecular formula C19H22N4O6 and a molecular weight of 402.41 g/mol. Its IUPAC name is 2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl 2-(dimethylamino)acetate.

Molecular Properties

Compound Name2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl 2-(dimethylamino)acetate
PubChem CID69247962
Molecular FormulaC19H22N4O6
Molecular Weight402.41 g/mol
Exact Mass402.15
IUPAC Name2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl 2-(dimethylamino)acetate
SMILESCN(C)CC(=O)OCCN1C(=O)CCC(N2C(=O)c3cccc(N)c3C2=O)C1=O
InChIInChI=1S/C19H22N4O6/c1-21(2)10-15(25)29-9-8-22-14(24)7-6-13(18(22)27)23-17(26)11-4-3-5-12(20)16(11)19(23)28/h3-5,13H,6-10,20H2,1-2H3
InChIKeyBVXHUVHRFJVYHA-UHFFFAOYSA-N
XLogP-0.51
TPSA130.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl propanoate
CID 129190490
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl 2-aminoacetate
CID 69249409
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-amino-3-methylbutanoate
CID 89295602
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl pyridine-3-carboxylate
CID 69248796
4-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-2-aminopropanoic acid
CID 160907229
2-[3-(4-fluoro-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-(methylamino)propanoate
CID 71126340
2-[1-(2-ethoxyethyl)-2,6-dioxopiperidin-3-yl]-4-fluoroisoindole-1,3-dione
CID 139529054
[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 4-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butanoate
CID 170453172
4-O-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl] 1-O-methyl (Z)-but-2-enedioate
CID 175046688
2-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-[[2-(diethylamino)acetyl]amino]-3-methylbutanoate
CID 71126324
(2S)-2-(diethylamino)propanoic acid;4-fluoro-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 159539869
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-(dimethylamino)propanoate
CID 141276654

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl 2-(dimethylamino)acetate?
The IUPAC name of 2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl 2-(dimethylamino)acetate (CID 69247962) is 2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl 2-(dimethylamino)acetate.
What is the SMILES notation for 2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl 2-(dimethylamino)acetate?
The canonical SMILES for 2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl 2-(dimethylamino)acetate is CN(C)CC(=O)OCCN1C(=O)CCC(N2C(=O)c3cccc(N)c3C2=O)C1=O.
What is the InChIKey of 2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl 2-(dimethylamino)acetate?
The InChIKey is BVXHUVHRFJVYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O6/c1-21(2)10-15(25)29-9-8-22-14(24)7-6-13(18(22)27)23-17(26)11-4-3-5-12(20)16(11)19(23)28/h3-5,13H,6-10,20H2,1-2H3.
What are the key properties of 2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl 2-(dimethylamino)acetate?
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl 2-(dimethylamino)acetate has a molecular weight of 402.41 g/mol, XLogP of -0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl 2-(dimethylamino)acetate is sourced from PubChem (CID 69247962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).