(E)-N-[4-(acridin-9-ylamino)butyl]-3-(4-fluorophenyl)prop-2-enamide

C26H24FN3O — CID 71520217

IUPAC(E)-N-[4-(acridin-9-ylamino)butyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NCCCCNc1c2ccccc2nc2ccccc12
InChIInChI=1S/C26H24FN3O/c27-20-14-11-19(12-15-20)13-16-25(31)28-17-5-6-18-29-26-21-7-1-3-9-23(21)30-24-10-4-2-8-22(24)26/h1-4,7-16H,5-6,17-18H2,(H,28,31)(H,29,30)/b16-13+
InChIKeyBQKCFBLDRBYPQQ-DTQAZKPQSA-N
MW413.50 g/mol
LogP5.55
Rot. Bonds8

About (E)-N-[4-(acridin-9-ylamino)butyl]-3-(4-fluorophenyl)prop-2-enamide

(E)-N-[4-(acridin-9-ylamino)butyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 71520217) has the molecular formula C26H24FN3O and a molecular weight of 413.50 g/mol. Its IUPAC name is (E)-N-[4-(acridin-9-ylamino)butyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(acridin-9-ylamino)butyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID71520217
Molecular FormulaC26H24FN3O
Molecular Weight413.50 g/mol
Exact Mass413.19
IUPAC Name(E)-N-[4-(acridin-9-ylamino)butyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NCCCCNc1c2ccccc2nc2ccccc12
InChIInChI=1S/C26H24FN3O/c27-20-14-11-19(12-15-20)13-16-25(31)28-17-5-6-18-29-26-21-7-1-3-9-23(21)30-24-10-4-2-8-22(24)26/h1-4,7-16H,5-6,17-18H2,(H,28,31)(H,29,30)/b16-13+
InChIKeyBQKCFBLDRBYPQQ-DTQAZKPQSA-N
XLogP5.55
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.50
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 (E)-N-[4-(acridin-9-ylamino)butyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(acridin-9-ylamino)butyl]-3-(4-fluorophenyl)prop-2-enamide (CID 71520217) is (E)-N-[4-(acridin-9-ylamino)butyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(acridin-9-ylamino)butyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(acridin-9-ylamino)butyl]-3-(4-fluorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)NCCCCNc1c2ccccc2nc2ccccc12.
What is the InChIKey of (E)-N-[4-(acridin-9-ylamino)butyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is BQKCFBLDRBYPQQ-DTQAZKPQSA-N. The full InChI is InChI=1S/C26H24FN3O/c27-20-14-11-19(12-15-20)13-16-25(31)28-17-5-6-18-29-26-21-7-1-3-9-23(21)30-24-10-4-2-8-22(24)26/h1-4,7-16H,5-6,17-18H2,(H,28,31)(H,29,30)/b16-13+.
What are the key properties of (E)-N-[4-(acridin-9-ylamino)butyl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[4-(acridin-9-ylamino)butyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 413.50 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(acridin-9-ylamino)butyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 71520217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).