methyl 8-(acridin-9-ylamino)octanoate

C22H26N2O2 — CID 162660050

IUPACmethyl 8-(acridin-9-ylamino)octanoate
SMILESCOC(=O)CCCCCCCNc1c2ccccc2nc2ccccc12
InChIInChI=1S/C22H26N2O2/c1-26-21(25)15-5-3-2-4-10-16-23-22-17-11-6-8-13-19(17)24-20-14-9-7-12-18(20)22/h6-9,11-14H,2-5,10,15-16H2,1H3,(H,23,24)
InChIKeyOTNVLKQSISDFQE-UHFFFAOYSA-N
MW350.46 g/mol
LogP5.31
Rot. Bonds9

About methyl 8-(acridin-9-ylamino)octanoate

methyl 8-(acridin-9-ylamino)octanoate (PubChem CID 162660050) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is methyl 8-(acridin-9-ylamino)octanoate.

Molecular Properties

Compound Namemethyl 8-(acridin-9-ylamino)octanoate
PubChem CID162660050
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Namemethyl 8-(acridin-9-ylamino)octanoate
SMILESCOC(=O)CCCCCCCNc1c2ccccc2nc2ccccc12
InChIInChI=1S/C22H26N2O2/c1-26-21(25)15-5-3-2-4-10-16-23-22-17-11-6-8-13-19(17)24-20-14-9-7-12-18(20)22/h6-9,11-14H,2-5,10,15-16H2,1H3,(H,23,24)
InChIKeyOTNVLKQSISDFQE-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 8-(acridin-9-ylamino)octanoate?
The IUPAC name of methyl 8-(acridin-9-ylamino)octanoate (CID 162660050) is methyl 8-(acridin-9-ylamino)octanoate.
What is the SMILES notation for methyl 8-(acridin-9-ylamino)octanoate?
The canonical SMILES for methyl 8-(acridin-9-ylamino)octanoate is COC(=O)CCCCCCCNc1c2ccccc2nc2ccccc12.
What is the InChIKey of methyl 8-(acridin-9-ylamino)octanoate?
The InChIKey is OTNVLKQSISDFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-26-21(25)15-5-3-2-4-10-16-23-22-17-11-6-8-13-19(17)24-20-14-9-7-12-18(20)22/h6-9,11-14H,2-5,10,15-16H2,1H3,(H,23,24).
What are the key properties of methyl 8-(acridin-9-ylamino)octanoate?
methyl 8-(acridin-9-ylamino)octanoate 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 methyl 8-(acridin-9-ylamino)octanoate is sourced from PubChem (CID 162660050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).