7-[bis[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]heptanenitrile

C27H28N4O4 — CID 19811078

IUPAC7-[bis[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]heptanenitrile
SMILESN#CCCCCCCN(CCN1C(=O)c2ccccc2C1=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H28N4O4/c28-14-8-2-1-3-9-15-29(16-18-30-24(32)20-10-4-5-11-21(20)25(30)33)17-19-31-26(34)22-12-6-7-13-23(22)27(31)35/h4-7,10-13H,1-3,8-9,15-19H2
InChIKeyAAMXCRIJWOPOHH-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.35
Rot. Bonds12

About 7-[bis[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]heptanenitrile

7-[bis[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]heptanenitrile (PubChem CID 19811078) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 7-[bis[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]heptanenitrile.

Molecular Properties

Compound Name7-[bis[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]heptanenitrile
PubChem CID19811078
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name7-[bis[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]heptanenitrile
SMILESN#CCCCCCCN(CCN1C(=O)c2ccccc2C1=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H28N4O4/c28-14-8-2-1-3-9-15-29(16-18-30-24(32)20-10-4-5-11-21(20)25(30)33)17-19-31-26(34)22-12-6-7-13-23(22)27(31)35/h4-7,10-13H,1-3,8-9,15-19H2
InChIKeyAAMXCRIJWOPOHH-UHFFFAOYSA-N
XLogP3.35
TPSA101.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.35
H-Bond Donors ≤ 50
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

2-[2-(dioctylamino)ethyl]isoindole-1,3-dione
CID 170273237
12-[bis[12-(1,3-dioxoisoindol-2-yl)dodecyl]amino]dodecyl-trimethylazanium
CID 118517529
2-[2-[benzyl(hexyl)amino]ethyl]isoindole-1,3-dione
CID 22067483
6-[(3E)-3-[1-(5-cyanopentyl)-2-oxoindol-3-ylidene]-2-oxoindol-1-yl]hexanenitrile
CID 134813042
2-tetradec-13-ynylisoindole-1,3-dione
CID 175946537
2-hept-6-ynylisoindole-1,3-dione
CID 154098229
2-[7-(dimethylamino)heptyl]isoindole-1,3-dione
CID 139959528
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
ethane;2-hept-5-ynylisoindole-1,3-dione
CID 145234851
2-[[decyl-[(1,3-dioxoisoindol-2-yl)methyl]amino]methyl]isoindole-1,3-dione
CID 154096403
2-[2-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]ethyl-methylamino]ethyl-methylamino]ethyl]isoindole-1,3-dione
CID 166009337
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937

Frequently Asked Questions

What is the IUPAC name of 7-[bis[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]heptanenitrile?
The IUPAC name of 7-[bis[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]heptanenitrile (CID 19811078) is 7-[bis[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]heptanenitrile.
What is the SMILES notation for 7-[bis[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]heptanenitrile?
The canonical SMILES for 7-[bis[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]heptanenitrile is N#CCCCCCCN(CCN1C(=O)c2ccccc2C1=O)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 7-[bis[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]heptanenitrile?
The InChIKey is AAMXCRIJWOPOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c28-14-8-2-1-3-9-15-29(16-18-30-24(32)20-10-4-5-11-21(20)25(30)33)17-19-31-26(34)22-12-6-7-13-23(22)27(31)35/h4-7,10-13H,1-3,8-9,15-19H2.
What are the key properties of 7-[bis[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]heptanenitrile?
7-[bis[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]heptanenitrile has a molecular weight of 472.55 g/mol, XLogP of 3.35, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bis[2-(1,3-dioxoisoindol-2-yl)ethyl]amino]heptanenitrile is sourced from PubChem (CID 19811078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).