3-[7-(but-1-en-2-ylamino)-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione

C18H21N3O3 — CID 130441968

IUPAC3-[7-(but-1-en-2-ylamino)-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione
SMILESC=C(CC)Nc1cccc2c1CN(C1CCC(=O)N(C)C1=O)C2=O
InChIInChI=1S/C18H21N3O3/c1-4-11(2)19-14-7-5-6-12-13(14)10-21(17(12)23)15-8-9-16(22)20(3)18(15)24/h5-7,15,19H,2,4,8-10H2,1,3H3
InChIKeyBOEAAZYDBNGXBL-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.13
Rot. Bonds4

About 3-[7-(but-1-en-2-ylamino)-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione

3-[7-(but-1-en-2-ylamino)-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione (PubChem CID 130441968) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-[7-(but-1-en-2-ylamino)-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-(but-1-en-2-ylamino)-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione
PubChem CID130441968
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name3-[7-(but-1-en-2-ylamino)-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione
SMILESC=C(CC)Nc1cccc2c1CN(C1CCC(=O)N(C)C1=O)C2=O
InChIInChI=1S/C18H21N3O3/c1-4-11(2)19-14-7-5-6-12-13(14)10-21(17(12)23)15-8-9-16(22)20(3)18(15)24/h5-7,15,19H,2,4,8-10H2,1,3H3
InChIKeyBOEAAZYDBNGXBL-UHFFFAOYSA-N
XLogP2.13
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[7-(but-1-en-2-ylamino)-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione with MolForge

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Related Compounds

N-[2-(1-methyl-6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide
CID 162094806
3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-propylpiperidine-2,6-dione
CID 130441969
3-(7-benzylsulfanyl-3-oxo-1H-isoindol-2-yl)-1-methylpiperidine-2,6-dione
CID 164762943
3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-pentylpiperidine-2,6-dione
CID 130441941
tert-butyl 2-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 166801102
3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-propan-2-ylpiperidine-2,6-dione
CID 130441995
tert-butyl 3-[7-[[10-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]amino]-10-oxodecanoyl]amino]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate
CID 153393770
tert-butyl N-[2-(1-benzyl-2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441992
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexanamide
CID 134164434
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxyacetamide
CID 155292309
1-methyl-3-[6-oxo-3-[(4-prop-1-en-2-ylphenoxy)methyl]-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
CID 167478982
2-(1-methyl-2,6-dioxopiperidin-3-yl)-4-(propan-2-ylamino)isoindole-1,3-dione
CID 162432126

Frequently Asked Questions

What is the IUPAC name of 3-[7-(but-1-en-2-ylamino)-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione?
The IUPAC name of 3-[7-(but-1-en-2-ylamino)-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione (CID 130441968) is 3-[7-(but-1-en-2-ylamino)-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione.
What is the SMILES notation for 3-[7-(but-1-en-2-ylamino)-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione?
The canonical SMILES for 3-[7-(but-1-en-2-ylamino)-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione is C=C(CC)Nc1cccc2c1CN(C1CCC(=O)N(C)C1=O)C2=O.
What is the InChIKey of 3-[7-(but-1-en-2-ylamino)-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione?
The InChIKey is BOEAAZYDBNGXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-4-11(2)19-14-7-5-6-12-13(14)10-21(17(12)23)15-8-9-16(22)20(3)18(15)24/h5-7,15,19H,2,4,8-10H2,1,3H3.
What are the key properties of 3-[7-(but-1-en-2-ylamino)-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione?
3-[7-(but-1-en-2-ylamino)-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione has a molecular weight of 327.38 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(but-1-en-2-ylamino)-3-oxo-1H-isoindol-2-yl]-1-methylpiperidine-2,6-dione is sourced from PubChem (CID 130441968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).