5-(8-aminooctylamino)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione

C22H29N3O4 — CID 161470371

IUPAC5-(8-aminooctylamino)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
SMILESNCCCCCCCCNc1ccc2c(c1)C(=O)N(C1CCC(=O)CC1=O)C2=O
InChIInChI=1S/C22H29N3O4/c23-11-5-3-1-2-4-6-12-24-15-7-9-17-18(13-15)22(29)25(21(17)28)19-10-8-16(26)14-20(19)27/h7,9,13,19,24H,1-6,8,10-12,14,23H2
InChIKeyAVIPBNPGQYBGCX-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.68
Rot. Bonds10

About 5-(8-aminooctylamino)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione

5-(8-aminooctylamino)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione (PubChem CID 161470371) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 5-(8-aminooctylamino)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(8-aminooctylamino)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
PubChem CID161470371
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name5-(8-aminooctylamino)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
SMILESNCCCCCCCCNc1ccc2c(c1)C(=O)N(C1CCC(=O)CC1=O)C2=O
InChIInChI=1S/C22H29N3O4/c23-11-5-3-1-2-4-6-12-24-15-7-9-17-18(13-15)22(29)25(21(17)28)19-10-8-16(26)14-20(19)27/h7,9,13,19,24H,1-6,8,10-12,14,23H2
InChIKeyAVIPBNPGQYBGCX-UHFFFAOYSA-N
XLogP2.68
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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-(2,4-dioxocyclohexyl)-5-hydroxyisoindole-1,3-dione
CID 161197448
5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]pentyl carbamate
CID 175555564
10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]decyl carbamate
CID 175555570
6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexoxy thiohypoiodite
CID 169150145
methyl 9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]nonanoate
CID 163374317
2-(2,4-dioxocyclohexyl)-4-(6-hydroxyhexylamino)isoindole-1,3-dione
CID 162264033
5-amino-2-[(1S)-2,4-dioxocycloheptyl]isoindole-1,3-dione
CID 148693545

Frequently Asked Questions

What is the IUPAC name of 5-(8-aminooctylamino)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione?
The IUPAC name of 5-(8-aminooctylamino)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione (CID 161470371) is 5-(8-aminooctylamino)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione.
What is the SMILES notation for 5-(8-aminooctylamino)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione?
The canonical SMILES for 5-(8-aminooctylamino)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione is NCCCCCCCCNc1ccc2c(c1)C(=O)N(C1CCC(=O)CC1=O)C2=O.
What is the InChIKey of 5-(8-aminooctylamino)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione?
The InChIKey is AVIPBNPGQYBGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c23-11-5-3-1-2-4-6-12-24-15-7-9-17-18(13-15)22(29)25(21(17)28)19-10-8-16(26)14-20(19)27/h7,9,13,19,24H,1-6,8,10-12,14,23H2.
What are the key properties of 5-(8-aminooctylamino)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione?
5-(8-aminooctylamino)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione has a molecular weight of 399.49 g/mol, XLogP of 2.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-aminooctylamino)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione is sourced from PubChem (CID 161470371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).