9-[3-amino-5-(hydroxymethyl)anilino]-N,5-dimethylacridine-4-carboxamide

C23H22N4O2 — CID 10810188

IUPAC9-[3-amino-5-(hydroxymethyl)anilino]-N,5-dimethylacridine-4-carboxamide
SMILESCNC(=O)c1cccc2c(Nc3cc(N)cc(CO)c3)c3cccc(C)c3nc12
InChIInChI=1S/C23H22N4O2/c1-13-5-3-6-17-20(13)27-22-18(7-4-8-19(22)23(29)25-2)21(17)26-16-10-14(12-28)9-15(24)11-16/h3-11,28H,12,24H2,1-2H3,(H,25,29)(H,26,27)
InChIKeyKQTHSLHZYIJYQL-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.87
Rot. Bonds4

About 9-[3-amino-5-(hydroxymethyl)anilino]-N,5-dimethylacridine-4-carboxamide

9-[3-amino-5-(hydroxymethyl)anilino]-N,5-dimethylacridine-4-carboxamide (PubChem CID 10810188) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 9-[3-amino-5-(hydroxymethyl)anilino]-N,5-dimethylacridine-4-carboxamide.

Molecular Properties

Compound Name9-[3-amino-5-(hydroxymethyl)anilino]-N,5-dimethylacridine-4-carboxamide
PubChem CID10810188
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name9-[3-amino-5-(hydroxymethyl)anilino]-N,5-dimethylacridine-4-carboxamide
SMILESCNC(=O)c1cccc2c(Nc3cc(N)cc(CO)c3)c3cccc(C)c3nc12
InChIInChI=1S/C23H22N4O2/c1-13-5-3-6-17-20(13)27-22-18(7-4-8-19(22)23(29)25-2)21(17)26-16-10-14(12-28)9-15(24)11-16/h3-11,28H,12,24H2,1-2H3,(H,25,29)(H,26,27)
InChIKeyKQTHSLHZYIJYQL-UHFFFAOYSA-N
XLogP3.87
TPSA100.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 9-[3-amino-5-(hydroxymethyl)anilino]-N,5-dimethylacridine-4-carboxamide?
The IUPAC name of 9-[3-amino-5-(hydroxymethyl)anilino]-N,5-dimethylacridine-4-carboxamide (CID 10810188) is 9-[3-amino-5-(hydroxymethyl)anilino]-N,5-dimethylacridine-4-carboxamide.
What is the SMILES notation for 9-[3-amino-5-(hydroxymethyl)anilino]-N,5-dimethylacridine-4-carboxamide?
The canonical SMILES for 9-[3-amino-5-(hydroxymethyl)anilino]-N,5-dimethylacridine-4-carboxamide is CNC(=O)c1cccc2c(Nc3cc(N)cc(CO)c3)c3cccc(C)c3nc12.
What is the InChIKey of 9-[3-amino-5-(hydroxymethyl)anilino]-N,5-dimethylacridine-4-carboxamide?
The InChIKey is KQTHSLHZYIJYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-13-5-3-6-17-20(13)27-22-18(7-4-8-19(22)23(29)25-2)21(17)26-16-10-14(12-28)9-15(24)11-16/h3-11,28H,12,24H2,1-2H3,(H,25,29)(H,26,27).
What are the key properties of 9-[3-amino-5-(hydroxymethyl)anilino]-N,5-dimethylacridine-4-carboxamide?
9-[3-amino-5-(hydroxymethyl)anilino]-N,5-dimethylacridine-4-carboxamide has a molecular weight of 386.46 g/mol, XLogP of 3.87, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-amino-5-(hydroxymethyl)anilino]-N,5-dimethylacridine-4-carboxamide is sourced from PubChem (CID 10810188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).