7-(2-aminoethylamino)-2-(2-methylpropyl)-4,5-dihydrobenzo[de]isoquinoline-1,3-dione

C18H23N3O2 — CID 88559337

IUPAC7-(2-aminoethylamino)-2-(2-methylpropyl)-4,5-dihydrobenzo[de]isoquinoline-1,3-dione
SMILESCC(C)CN1C(=O)C2=c3c(ccc(NCCN)c3=CCC2)C1=O
InChIInChI=1S/C18H23N3O2/c1-11(2)10-21-17(22)13-5-3-4-12-15(20-9-8-19)7-6-14(16(12)13)18(21)23/h4,6-7,11,20H,3,5,8-10,19H2,1-2H3
InChIKeyOTRYPOYPYQGTBC-UHFFFAOYSA-N
MW313.40 g/mol
LogP0.42
Rot. Bonds5

About 7-(2-aminoethylamino)-2-(2-methylpropyl)-4,5-dihydrobenzo[de]isoquinoline-1,3-dione

7-(2-aminoethylamino)-2-(2-methylpropyl)-4,5-dihydrobenzo[de]isoquinoline-1,3-dione (PubChem CID 88559337) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 7-(2-aminoethylamino)-2-(2-methylpropyl)-4,5-dihydrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name7-(2-aminoethylamino)-2-(2-methylpropyl)-4,5-dihydrobenzo[de]isoquinoline-1,3-dione
PubChem CID88559337
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name7-(2-aminoethylamino)-2-(2-methylpropyl)-4,5-dihydrobenzo[de]isoquinoline-1,3-dione
SMILESCC(C)CN1C(=O)C2=c3c(ccc(NCCN)c3=CCC2)C1=O
InChIInChI=1S/C18H23N3O2/c1-11(2)10-21-17(22)13-5-3-4-12-15(20-9-8-19)7-6-14(16(12)13)18(21)23/h4,6-7,11,20H,3,5,8-10,19H2,1-2H3
InChIKeyOTRYPOYPYQGTBC-UHFFFAOYSA-N
XLogP0.42
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 172018734
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CID 172018744
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CID 18726922
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CID 69062889
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CID 69642827
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CID 71017241

Frequently Asked Questions

What is the IUPAC name of 7-(2-aminoethylamino)-2-(2-methylpropyl)-4,5-dihydrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 7-(2-aminoethylamino)-2-(2-methylpropyl)-4,5-dihydrobenzo[de]isoquinoline-1,3-dione (CID 88559337) is 7-(2-aminoethylamino)-2-(2-methylpropyl)-4,5-dihydrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 7-(2-aminoethylamino)-2-(2-methylpropyl)-4,5-dihydrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 7-(2-aminoethylamino)-2-(2-methylpropyl)-4,5-dihydrobenzo[de]isoquinoline-1,3-dione is CC(C)CN1C(=O)C2=c3c(ccc(NCCN)c3=CCC2)C1=O.
What is the InChIKey of 7-(2-aminoethylamino)-2-(2-methylpropyl)-4,5-dihydrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is OTRYPOYPYQGTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-11(2)10-21-17(22)13-5-3-4-12-15(20-9-8-19)7-6-14(16(12)13)18(21)23/h4,6-7,11,20H,3,5,8-10,19H2,1-2H3.
What are the key properties of 7-(2-aminoethylamino)-2-(2-methylpropyl)-4,5-dihydrobenzo[de]isoquinoline-1,3-dione?
7-(2-aminoethylamino)-2-(2-methylpropyl)-4,5-dihydrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 313.40 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-aminoethylamino)-2-(2-methylpropyl)-4,5-dihydrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 88559337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).