2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione

C24H30N2O4 — CID 14350346

IUPAC2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione
SMILESCOc1ccc(CCNCCCN2C(=O)c3ccccc3C(C)(C)C2=O)cc1OC
InChIInChI=1S/C24H30N2O4/c1-24(2)19-9-6-5-8-18(19)22(27)26(23(24)28)15-7-13-25-14-12-17-10-11-20(29-3)21(16-17)30-4/h5-6,8-11,16,25H,7,12-15H2,1-4H3
InChIKeyCKPSXDXTLVGQPN-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.19
Rot. Bonds9

About 2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione

2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione (PubChem CID 14350346) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione
PubChem CID14350346
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione
SMILESCOc1ccc(CCNCCCN2C(=O)c3ccccc3C(C)(C)C2=O)cc1OC
InChIInChI=1S/C24H30N2O4/c1-24(2)19-9-6-5-8-18(19)22(27)26(23(24)28)15-7-13-25-14-12-17-10-11-20(29-3)21(16-17)30-4/h5-6,8-11,16,25H,7,12-15H2,1-4H3
InChIKeyCKPSXDXTLVGQPN-UHFFFAOYSA-N
XLogP3.19
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione?
The IUPAC name of 2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione (CID 14350346) is 2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione.
What is the SMILES notation for 2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione?
The canonical SMILES for 2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione is COc1ccc(CCNCCCN2C(=O)c3ccccc3C(C)(C)C2=O)cc1OC.
What is the InChIKey of 2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione?
The InChIKey is CKPSXDXTLVGQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-24(2)19-9-6-5-8-18(19)22(27)26(23(24)28)15-7-13-25-14-12-17-10-11-20(29-3)21(16-17)30-4/h5-6,8-11,16,25H,7,12-15H2,1-4H3.
What are the key properties of 2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione?
2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione has a molecular weight of 410.51 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3,4-dimethoxyphenyl)ethylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione is sourced from PubChem (CID 14350346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).