ethyl 6-(acridin-9-ylamino)hexanoate

C21H24N2O2 — CID 162666363

IUPACethyl 6-(acridin-9-ylamino)hexanoate
SMILESCCOC(=O)CCCCCNc1c2ccccc2nc2ccccc12
InChIInChI=1S/C21H24N2O2/c1-2-25-20(24)14-4-3-9-15-22-21-16-10-5-7-12-18(16)23-19-13-8-6-11-17(19)21/h5-8,10-13H,2-4,9,14-15H2,1H3,(H,22,23)
InChIKeyAQVBQBXBTPNVJG-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.92
Rot. Bonds8

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

ethyl 6-(acridin-9-ylamino)hexanoate (PubChem CID 162666363) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is ethyl 6-(acridin-9-ylamino)hexanoate.

Molecular Properties

Compound Nameethyl 6-(acridin-9-ylamino)hexanoate
PubChem CID162666363
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Nameethyl 6-(acridin-9-ylamino)hexanoate
SMILESCCOC(=O)CCCCCNc1c2ccccc2nc2ccccc12
InChIInChI=1S/C21H24N2O2/c1-2-25-20(24)14-4-3-9-15-22-21-16-10-5-7-12-18(16)23-19-13-8-6-11-17(19)21/h5-8,10-13H,2-4,9,14-15H2,1H3,(H,22,23)
InChIKeyAQVBQBXBTPNVJG-UHFFFAOYSA-N
XLogP4.92
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.92
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(acridin-9-ylamino)hexanoate?
The IUPAC name of ethyl 6-(acridin-9-ylamino)hexanoate (CID 162666363) is ethyl 6-(acridin-9-ylamino)hexanoate.
What is the SMILES notation for ethyl 6-(acridin-9-ylamino)hexanoate?
The canonical SMILES for ethyl 6-(acridin-9-ylamino)hexanoate is CCOC(=O)CCCCCNc1c2ccccc2nc2ccccc12.
What is the InChIKey of ethyl 6-(acridin-9-ylamino)hexanoate?
The InChIKey is AQVBQBXBTPNVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-2-25-20(24)14-4-3-9-15-22-21-16-10-5-7-12-18(16)23-19-13-8-6-11-17(19)21/h5-8,10-13H,2-4,9,14-15H2,1H3,(H,22,23).
What are the key properties of ethyl 6-(acridin-9-ylamino)hexanoate?
ethyl 6-(acridin-9-ylamino)hexanoate has a molecular weight of 336.44 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(acridin-9-ylamino)hexanoate is sourced from PubChem (CID 162666363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).