propyl 6-(acridin-9-ylamino)hexanoate

C22H26N2O2 — CID 162665109

IUPACpropyl 6-(acridin-9-ylamino)hexanoate
SMILESCCCOC(=O)CCCCCNc1c2ccccc2nc2ccccc12
InChIInChI=1S/C22H26N2O2/c1-2-16-26-21(25)14-4-3-9-15-23-22-17-10-5-7-12-19(17)24-20-13-8-6-11-18(20)22/h5-8,10-13H,2-4,9,14-16H2,1H3,(H,23,24)
InChIKeyXPQWWHZLTUIEBL-UHFFFAOYSA-N
MW350.46 g/mol
LogP5.31
Rot. Bonds9

About propyl 6-(acridin-9-ylamino)hexanoate

propyl 6-(acridin-9-ylamino)hexanoate (PubChem CID 162665109) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is propyl 6-(acridin-9-ylamino)hexanoate.

Molecular Properties

Compound Namepropyl 6-(acridin-9-ylamino)hexanoate
PubChem CID162665109
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Namepropyl 6-(acridin-9-ylamino)hexanoate
SMILESCCCOC(=O)CCCCCNc1c2ccccc2nc2ccccc12
InChIInChI=1S/C22H26N2O2/c1-2-16-26-21(25)14-4-3-9-15-23-22-17-10-5-7-12-19(17)24-20-13-8-6-11-18(20)22/h5-8,10-13H,2-4,9,14-16H2,1H3,(H,23,24)
InChIKeyXPQWWHZLTUIEBL-UHFFFAOYSA-N
XLogP5.31
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze propyl 6-(acridin-9-ylamino)hexanoate 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 propyl 6-(acridin-9-ylamino)hexanoate?
The IUPAC name of propyl 6-(acridin-9-ylamino)hexanoate (CID 162665109) is propyl 6-(acridin-9-ylamino)hexanoate.
What is the SMILES notation for propyl 6-(acridin-9-ylamino)hexanoate?
The canonical SMILES for propyl 6-(acridin-9-ylamino)hexanoate is CCCOC(=O)CCCCCNc1c2ccccc2nc2ccccc12.
What is the InChIKey of propyl 6-(acridin-9-ylamino)hexanoate?
The InChIKey is XPQWWHZLTUIEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-2-16-26-21(25)14-4-3-9-15-23-22-17-10-5-7-12-19(17)24-20-13-8-6-11-18(20)22/h5-8,10-13H,2-4,9,14-16H2,1H3,(H,23,24).
What are the key properties of propyl 6-(acridin-9-ylamino)hexanoate?
propyl 6-(acridin-9-ylamino)hexanoate has a molecular weight of 350.46 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 6-(acridin-9-ylamino)hexanoate is sourced from PubChem (CID 162665109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).