1,2-dichloro-6-[3-(dibutylamino)propoxy]-10H-acridin-9-one

C24H30Cl2N2O2 — CID 86278924

IUPAC1,2-dichloro-6-[3-(dibutylamino)propoxy]-10H-acridin-9-one
SMILESCCCCN(CCCC)CCCOc1ccc2c(=O)c3c(Cl)c(Cl)ccc3[nH]c2c1
InChIInChI=1S/C24H30Cl2N2O2/c1-3-5-12-28(13-6-4-2)14-7-15-30-17-8-9-18-21(16-17)27-20-11-10-19(25)23(26)22(20)24(18)29/h8-11,16H,3-7,12-15H2,1-2H3,(H,27,29)
InChIKeyKWAWXNSTMCKCPI-UHFFFAOYSA-N
MW449.42 g/mol
LogP6.66
Rot. Bonds11

About 1,2-dichloro-6-[3-(dibutylamino)propoxy]-10H-acridin-9-one

1,2-dichloro-6-[3-(dibutylamino)propoxy]-10H-acridin-9-one (PubChem CID 86278924) has the molecular formula C24H30Cl2N2O2 and a molecular weight of 449.42 g/mol. Its IUPAC name is 1,2-dichloro-6-[3-(dibutylamino)propoxy]-10H-acridin-9-one.

Molecular Properties

Compound Name1,2-dichloro-6-[3-(dibutylamino)propoxy]-10H-acridin-9-one
PubChem CID86278924
Molecular FormulaC24H30Cl2N2O2
Molecular Weight449.42 g/mol
Exact Mass448.17
IUPAC Name1,2-dichloro-6-[3-(dibutylamino)propoxy]-10H-acridin-9-one
SMILESCCCCN(CCCC)CCCOc1ccc2c(=O)c3c(Cl)c(Cl)ccc3[nH]c2c1
InChIInChI=1S/C24H30Cl2N2O2/c1-3-5-12-28(13-6-4-2)14-7-15-30-17-8-9-18-21(16-17)27-20-11-10-19(25)23(26)22(20)24(18)29/h8-11,16H,3-7,12-15H2,1-2H3,(H,27,29)
InChIKeyKWAWXNSTMCKCPI-UHFFFAOYSA-N
XLogP6.66
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.42
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-6-[3-(dibutylamino)propoxy]-10H-acridin-9-one?
The IUPAC name of 1,2-dichloro-6-[3-(dibutylamino)propoxy]-10H-acridin-9-one (CID 86278924) is 1,2-dichloro-6-[3-(dibutylamino)propoxy]-10H-acridin-9-one.
What is the SMILES notation for 1,2-dichloro-6-[3-(dibutylamino)propoxy]-10H-acridin-9-one?
The canonical SMILES for 1,2-dichloro-6-[3-(dibutylamino)propoxy]-10H-acridin-9-one is CCCCN(CCCC)CCCOc1ccc2c(=O)c3c(Cl)c(Cl)ccc3[nH]c2c1.
What is the InChIKey of 1,2-dichloro-6-[3-(dibutylamino)propoxy]-10H-acridin-9-one?
The InChIKey is KWAWXNSTMCKCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N2O2/c1-3-5-12-28(13-6-4-2)14-7-15-30-17-8-9-18-21(16-17)27-20-11-10-19(25)23(26)22(20)24(18)29/h8-11,16H,3-7,12-15H2,1-2H3,(H,27,29).
What are the key properties of 1,2-dichloro-6-[3-(dibutylamino)propoxy]-10H-acridin-9-one?
1,2-dichloro-6-[3-(dibutylamino)propoxy]-10H-acridin-9-one has a molecular weight of 449.42 g/mol, XLogP of 6.66, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-6-[3-(dibutylamino)propoxy]-10H-acridin-9-one is sourced from PubChem (CID 86278924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).