5-[[1-(4-aminobutyl)imidazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H24N6O4 — CID 177044252

IUPAC5-[[1-(4-aminobutyl)imidazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNCCCCn1cnc(CNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C21H24N6O4/c22-7-1-2-8-26-11-14(24-12-26)10-23-13-3-4-15-16(9-13)21(31)27(20(15)30)17-5-6-18(28)25-19(17)29/h3-4,9,11-12,17,23H,1-2,5-8,10,22H2,(H,25,28,29)
InChIKeyNIZMIQKKBZGSBK-UHFFFAOYSA-N
MW424.46 g/mol
LogP0.64
Rot. Bonds8

About 5-[[1-(4-aminobutyl)imidazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[1-(4-aminobutyl)imidazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 177044252) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is 5-[[1-(4-aminobutyl)imidazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[1-(4-aminobutyl)imidazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID177044252
Molecular FormulaC21H24N6O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Name5-[[1-(4-aminobutyl)imidazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNCCCCn1cnc(CNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)c1
InChIInChI=1S/C21H24N6O4/c22-7-1-2-8-26-11-14(24-12-26)10-23-13-3-4-15-16(9-13)21(31)27(20(15)30)17-5-6-18(28)25-19(17)29/h3-4,9,11-12,17,23H,1-2,5-8,10,22H2,(H,25,28,29)
InChIKeyNIZMIQKKBZGSBK-UHFFFAOYSA-N
XLogP0.64
TPSA139.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]imidazol-1-yl]acetamide
CID 175911905
5-(14-aminotetradecylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 169450048
5-(5-aminopentylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 138562610
5-(9-aminononylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 162482502
5-(3-aminopropylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 150134441
7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptanamide
CID 175446333
2-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]imidazol-1-yl]acetamide
CID 175911899
5-(4-aminobutyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 163540718
2-(2,6-dioxopiperidin-3-yl)-5-(2-piperazin-1-ylethylamino)isoindole-1,3-dione
CID 163294539
5-[[3-(2-aminoethyl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167737331
10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]decyl carbamate
CID 175555570
5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl carbamate
CID 175555564

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-aminobutyl)imidazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[[1-(4-aminobutyl)imidazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 177044252) is 5-[[1-(4-aminobutyl)imidazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[[1-(4-aminobutyl)imidazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[1-(4-aminobutyl)imidazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is NCCCCn1cnc(CNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)c1.
What is the InChIKey of 5-[[1-(4-aminobutyl)imidazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is NIZMIQKKBZGSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4/c22-7-1-2-8-26-11-14(24-12-26)10-23-13-3-4-15-16(9-13)21(31)27(20(15)30)17-5-6-18(28)25-19(17)29/h3-4,9,11-12,17,23H,1-2,5-8,10,22H2,(H,25,28,29).
What are the key properties of 5-[[1-(4-aminobutyl)imidazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[[1-(4-aminobutyl)imidazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 424.46 g/mol, XLogP of 0.64, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-aminobutyl)imidazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 177044252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).