2-[3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-1-oxobutan-2-yl]isoindole-1,3-dione

C19H25N3O3 — CID 78769156

IUPAC2-[3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-1-oxobutan-2-yl]isoindole-1,3-dione
SMILESCC(C)C(C(=O)N1CCCN(C)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H25N3O3/c1-13(2)16(19(25)21-10-6-9-20(3)11-12-21)22-17(23)14-7-4-5-8-15(14)18(22)24/h4-5,7-8,13,16H,6,9-12H2,1-3H3
InChIKeyGJMGSBFTDHANIU-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.47
Rot. Bonds3

About 2-[3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-1-oxobutan-2-yl]isoindole-1,3-dione

2-[3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-1-oxobutan-2-yl]isoindole-1,3-dione (PubChem CID 78769156) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-[3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-1-oxobutan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-1-oxobutan-2-yl]isoindole-1,3-dione
PubChem CID78769156
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name2-[3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-1-oxobutan-2-yl]isoindole-1,3-dione
SMILESCC(C)C(C(=O)N1CCCN(C)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H25N3O3/c1-13(2)16(19(25)21-10-6-9-20(3)11-12-21)22-17(23)14-7-4-5-8-15(14)18(22)24/h4-5,7-8,13,16H,6,9-12H2,1-3H3
InChIKeyGJMGSBFTDHANIU-UHFFFAOYSA-N
XLogP1.47
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-1-oxobutan-2-yl]isoindole-1,3-dione with MolForge

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Related Compounds

Thalidomide
CID 5426
N-Methylphthalimide
CID 11074
(S)-Thalidomide
CID 92142
3-(1,3-Dihydro-1-oxo-2H-isoindol-2-yl)-2,6-piperidinedione
CID 91585
Isopropylphthalimide
CID 67535
N-Butylphthalimide
CID 73812
N-Ethylphthalimide
CID 21120
2-{3-[(2S)-4,4-difluoro-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-3-oxopropyl}-isoindole-1,3(2H)-dione
CID 25102845
(R)-Thalidomide
CID 75792
2-Phthalimidopropionic acid
CID 86884
N-(2-Methylallyl)-phthalimide
CID 231838
alpha-Phthalimidopropiophenone
CID 519663

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-1-oxobutan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-1-oxobutan-2-yl]isoindole-1,3-dione (CID 78769156) is 2-[3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-1-oxobutan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-1-oxobutan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-1-oxobutan-2-yl]isoindole-1,3-dione is CC(C)C(C(=O)N1CCCN(C)CC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-1-oxobutan-2-yl]isoindole-1,3-dione?
The InChIKey is GJMGSBFTDHANIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-13(2)16(19(25)21-10-6-9-20(3)11-12-21)22-17(23)14-7-4-5-8-15(14)18(22)24/h4-5,7-8,13,16H,6,9-12H2,1-3H3.
What are the key properties of 2-[3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-1-oxobutan-2-yl]isoindole-1,3-dione?
2-[3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-1-oxobutan-2-yl]isoindole-1,3-dione has a molecular weight of 343.43 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-(4-methyl-1,4-diazepan-1-yl)-1-oxobutan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 78769156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).