4-[(4-aminoheptylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H28N4O4 — CID 167716843

IUPAC4-[(4-aminoheptylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCCCC(N)CCCNCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H28N4O4/c1-2-5-14(22)7-4-11-23-12-13-6-3-8-15-18(13)21(29)25(20(15)28)16-9-10-17(26)24-19(16)27/h3,6,8,14,16,23H,2,4-5,7,9-12,22H2,1H3,(H,24,26,27)
InChIKeyBTUBOCWMOJRXRO-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.09
Rot. Bonds9

About 4-[(4-aminoheptylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[(4-aminoheptylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167716843) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-[(4-aminoheptylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[(4-aminoheptylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167716843
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name4-[(4-aminoheptylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCCCC(N)CCCNCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H28N4O4/c1-2-5-14(22)7-4-11-23-12-13-6-3-8-15-18(13)21(29)25(20(15)28)16-9-10-17(26)24-19(16)27/h3,6,8,14,16,23H,2,4-5,7,9-12,22H2,1H3,(H,24,26,27)
InChIKeyBTUBOCWMOJRXRO-UHFFFAOYSA-N
XLogP1.09
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

4-[(1-aminohexan-2-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167723768
4-[[3-(2-aminoethoxy)propylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167735926
4-[[(2-amino-3,3,3-trifluoropropyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167741997
2-(2,6-dioxopiperidin-3-yl)-4-undecylisoindole-1,3-dione
CID 158773174
4-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 154670467
4-[[2-[2-(2-aminoethoxy)ethoxy]ethylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167741043
4-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167734587
4-[[3-[(4S)-2,2-dimethyl-1,3-oxazolidin-4-yl]propylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167736280
4-[[4-[3-aminopropyl(2-hydroxyethyl)amino]butylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716352
2-(2,6-dioxopiperidin-3-yl)-4-[(2-pyrrolidin-3-yloxyethylamino)methyl]isoindole-1,3-dione
CID 167723378
4-[[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167742462
4-[[[(Z)-4-aminobut-2-enyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724884

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminoheptylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[(4-aminoheptylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167716843) is 4-[(4-aminoheptylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[(4-aminoheptylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[(4-aminoheptylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CCCC(N)CCCNCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 4-[(4-aminoheptylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is BTUBOCWMOJRXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-2-5-14(22)7-4-11-23-12-13-6-3-8-15-18(13)21(29)25(20(15)28)16-9-10-17(26)24-19(16)27/h3,6,8,14,16,23H,2,4-5,7,9-12,22H2,1H3,(H,24,26,27).
What are the key properties of 4-[(4-aminoheptylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[(4-aminoheptylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 400.48 g/mol, XLogP of 1.09, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminoheptylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167716843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).