2-[2-(2,4-dimethylanilino)ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione

C27H29N3O2 — CID 4567837

IUPAC2-[2-(2,4-dimethylanilino)ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESCc1ccc(NCCN2C(=O)c3cccc4c(N5CCCCC5)ccc(c34)C2=O)c(C)c1
InChIInChI=1S/C27H29N3O2/c1-18-9-11-23(19(2)17-18)28-13-16-30-26(31)21-8-6-7-20-24(29-14-4-3-5-15-29)12-10-22(25(20)21)27(30)32/h6-12,17,28H,3-5,13-16H2,1-2H3
InChIKeyBTGRHUCKLGCTMY-UHFFFAOYSA-N
MW427.55 g/mol
LogP5.16
Rot. Bonds5

About 2-[2-(2,4-dimethylanilino)ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione

2-[2-(2,4-dimethylanilino)ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 4567837) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-[2-(2,4-dimethylanilino)ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-(2,4-dimethylanilino)ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID4567837
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name2-[2-(2,4-dimethylanilino)ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESCc1ccc(NCCN2C(=O)c3cccc4c(N5CCCCC5)ccc(c34)C2=O)c(C)c1
InChIInChI=1S/C27H29N3O2/c1-18-9-11-23(19(2)17-18)28-13-16-30-26(31)21-8-6-7-20-24(29-14-4-3-5-15-29)12-10-22(25(20)21)27(30)32/h6-12,17,28H,3-5,13-16H2,1-2H3
InChIKeyBTGRHUCKLGCTMY-UHFFFAOYSA-N
XLogP5.16
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(2,4-dimethylanilino)ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dimethylanilino)ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-(2,4-dimethylanilino)ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione (CID 4567837) is 2-[2-(2,4-dimethylanilino)ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-(2,4-dimethylanilino)ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-(2,4-dimethylanilino)ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione is Cc1ccc(NCCN2C(=O)c3cccc4c(N5CCCCC5)ccc(c34)C2=O)c(C)c1.
What is the InChIKey of 2-[2-(2,4-dimethylanilino)ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is BTGRHUCKLGCTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-18-9-11-23(19(2)17-18)28-13-16-30-26(31)21-8-6-7-20-24(29-14-4-3-5-15-29)12-10-22(25(20)21)27(30)32/h6-12,17,28H,3-5,13-16H2,1-2H3.
What are the key properties of 2-[2-(2,4-dimethylanilino)ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
2-[2-(2,4-dimethylanilino)ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 427.55 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dimethylanilino)ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 4567837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).