4-butoxy-N-(4-chlorophenyl)-N-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]benzamide

C36H36ClN3O4 — CID 3566168

IUPAC4-butoxy-N-(4-chlorophenyl)-N-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]benzamide
SMILESCCCCOc1ccc(C(=O)N(CCN2C(=O)c3cccc4c(N5CCCCC5)ccc(c34)C2=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C36H36ClN3O4/c1-2-3-24-44-28-16-10-25(11-17-28)34(41)39(27-14-12-26(37)13-15-27)22-23-40-35(42)30-9-7-8-29-32(38-20-5-4-6-21-38)19-18-31(33(29)30)36(40)43/h7-19H,2-6,20-24H2,1H3
InChIKeyBARDAIUSCFYRBT-UHFFFAOYSA-N
MW610.15 g/mol
LogP7.61
Rot. Bonds10

About 4-butoxy-N-(4-chlorophenyl)-N-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]benzamide

4-butoxy-N-(4-chlorophenyl)-N-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]benzamide (PubChem CID 3566168) has the molecular formula C36H36ClN3O4 and a molecular weight of 610.15 g/mol. Its IUPAC name is 4-butoxy-N-(4-chlorophenyl)-N-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-(4-chlorophenyl)-N-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]benzamide
PubChem CID3566168
Molecular FormulaC36H36ClN3O4
Molecular Weight610.15 g/mol
Exact Mass609.24
IUPAC Name4-butoxy-N-(4-chlorophenyl)-N-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]benzamide
SMILESCCCCOc1ccc(C(=O)N(CCN2C(=O)c3cccc4c(N5CCCCC5)ccc(c34)C2=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C36H36ClN3O4/c1-2-3-24-44-28-16-10-25(11-17-28)34(41)39(27-14-12-26(37)13-15-27)22-23-40-35(42)30-9-7-8-29-32(38-20-5-4-6-21-38)19-18-31(33(29)30)36(40)43/h7-19H,2-6,20-24H2,1H3
InChIKeyBARDAIUSCFYRBT-UHFFFAOYSA-N
XLogP7.61
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.15
LogP ≤ 57.61
H-Bond Donors ≤ 50
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 4-butoxy-N-(4-chlorophenyl)-N-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]benzamide?
The IUPAC name of 4-butoxy-N-(4-chlorophenyl)-N-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]benzamide (CID 3566168) is 4-butoxy-N-(4-chlorophenyl)-N-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]benzamide.
What is the SMILES notation for 4-butoxy-N-(4-chlorophenyl)-N-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]benzamide?
The canonical SMILES for 4-butoxy-N-(4-chlorophenyl)-N-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]benzamide is CCCCOc1ccc(C(=O)N(CCN2C(=O)c3cccc4c(N5CCCCC5)ccc(c34)C2=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-butoxy-N-(4-chlorophenyl)-N-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]benzamide?
The InChIKey is BARDAIUSCFYRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClN3O4/c1-2-3-24-44-28-16-10-25(11-17-28)34(41)39(27-14-12-26(37)13-15-27)22-23-40-35(42)30-9-7-8-29-32(38-20-5-4-6-21-38)19-18-31(33(29)30)36(40)43/h7-19H,2-6,20-24H2,1H3.
What are the key properties of 4-butoxy-N-(4-chlorophenyl)-N-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]benzamide?
4-butoxy-N-(4-chlorophenyl)-N-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]benzamide has a molecular weight of 610.15 g/mol, XLogP of 7.61, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-(4-chlorophenyl)-N-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]benzamide is sourced from PubChem (CID 3566168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).