4-[[(2-methoxyacridin-9-yl)amino]methyl]-N-phenylbenzamide

C28H23N3O2 — CID 155535844

IUPAC4-[[(2-methoxyacridin-9-yl)amino]methyl]-N-phenylbenzamide
SMILESCOc1ccc2nc3ccccc3c(NCc3ccc(C(=O)Nc4ccccc4)cc3)c2c1
InChIInChI=1S/C28H23N3O2/c1-33-22-15-16-26-24(17-22)27(23-9-5-6-10-25(23)31-26)29-18-19-11-13-20(14-12-19)28(32)30-21-7-3-2-4-8-21/h2-17H,18H2,1H3,(H,29,31)(H,30,32)
InChIKeyKSWSTELOHFCUJJ-UHFFFAOYSA-N
MW433.51 g/mol
LogP6.26
Rot. Bonds6

About 4-[[(2-methoxyacridin-9-yl)amino]methyl]-N-phenylbenzamide

4-[[(2-methoxyacridin-9-yl)amino]methyl]-N-phenylbenzamide (PubChem CID 155535844) has the molecular formula C28H23N3O2 and a molecular weight of 433.51 g/mol. Its IUPAC name is 4-[[(2-methoxyacridin-9-yl)amino]methyl]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[[(2-methoxyacridin-9-yl)amino]methyl]-N-phenylbenzamide
PubChem CID155535844
Molecular FormulaC28H23N3O2
Molecular Weight433.51 g/mol
Exact Mass433.18
IUPAC Name4-[[(2-methoxyacridin-9-yl)amino]methyl]-N-phenylbenzamide
SMILESCOc1ccc2nc3ccccc3c(NCc3ccc(C(=O)Nc4ccccc4)cc3)c2c1
InChIInChI=1S/C28H23N3O2/c1-33-22-15-16-26-24(17-22)27(23-9-5-6-10-25(23)31-26)29-18-19-11-13-20(14-12-19)28(32)30-21-7-3-2-4-8-21/h2-17H,18H2,1H3,(H,29,31)(H,30,32)
InChIKeyKSWSTELOHFCUJJ-UHFFFAOYSA-N
XLogP6.26
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', '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 4-[[(2-methoxyacridin-9-yl)amino]methyl]-N-phenylbenzamide?
The IUPAC name of 4-[[(2-methoxyacridin-9-yl)amino]methyl]-N-phenylbenzamide (CID 155535844) is 4-[[(2-methoxyacridin-9-yl)amino]methyl]-N-phenylbenzamide.
What is the SMILES notation for 4-[[(2-methoxyacridin-9-yl)amino]methyl]-N-phenylbenzamide?
The canonical SMILES for 4-[[(2-methoxyacridin-9-yl)amino]methyl]-N-phenylbenzamide is COc1ccc2nc3ccccc3c(NCc3ccc(C(=O)Nc4ccccc4)cc3)c2c1.
What is the InChIKey of 4-[[(2-methoxyacridin-9-yl)amino]methyl]-N-phenylbenzamide?
The InChIKey is KSWSTELOHFCUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O2/c1-33-22-15-16-26-24(17-22)27(23-9-5-6-10-25(23)31-26)29-18-19-11-13-20(14-12-19)28(32)30-21-7-3-2-4-8-21/h2-17H,18H2,1H3,(H,29,31)(H,30,32).
What are the key properties of 4-[[(2-methoxyacridin-9-yl)amino]methyl]-N-phenylbenzamide?
4-[[(2-methoxyacridin-9-yl)amino]methyl]-N-phenylbenzamide has a molecular weight of 433.51 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methoxyacridin-9-yl)amino]methyl]-N-phenylbenzamide is sourced from PubChem (CID 155535844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).