N-[(3,4-dihydroxyphenyl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide

C22H17N3O4 — CID 136500316

IUPACN-[(3,4-dihydroxyphenyl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide
SMILESO=C(Cn1c2ccccc2c(=O)c2ccccc21)NN=Cc1ccc(O)c(O)c1
InChIInChI=1S/C22H17N3O4/c26-19-10-9-14(11-20(19)27)12-23-24-21(28)13-25-17-7-3-1-5-15(17)22(29)16-6-2-4-8-18(16)25/h1-12,26-27H,13H2,(H,24,28)
InChIKeyMBRARPOZIJINGL-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.72
Rot. Bonds4

About N-[(3,4-dihydroxyphenyl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide

N-[(3,4-dihydroxyphenyl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide (PubChem CID 136500316) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is N-[(3,4-dihydroxyphenyl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide.

Molecular Properties

Compound NameN-[(3,4-dihydroxyphenyl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide
PubChem CID136500316
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC NameN-[(3,4-dihydroxyphenyl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide
SMILESO=C(Cn1c2ccccc2c(=O)c2ccccc21)NN=Cc1ccc(O)c(O)c1
InChIInChI=1S/C22H17N3O4/c26-19-10-9-14(11-20(19)27)12-23-24-21(28)13-25-17-7-3-1-5-15(17)22(29)16-6-2-4-8-18(16)25/h1-12,26-27H,13H2,(H,24,28)
InChIKeyMBRARPOZIJINGL-UHFFFAOYSA-N
XLogP2.72
TPSA103.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dihydroxyphenyl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide?
The IUPAC name of N-[(3,4-dihydroxyphenyl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide (CID 136500316) is N-[(3,4-dihydroxyphenyl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide.
What is the SMILES notation for N-[(3,4-dihydroxyphenyl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide?
The canonical SMILES for N-[(3,4-dihydroxyphenyl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide is O=C(Cn1c2ccccc2c(=O)c2ccccc21)NN=Cc1ccc(O)c(O)c1.
What is the InChIKey of N-[(3,4-dihydroxyphenyl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide?
The InChIKey is MBRARPOZIJINGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c26-19-10-9-14(11-20(19)27)12-23-24-21(28)13-25-17-7-3-1-5-15(17)22(29)16-6-2-4-8-18(16)25/h1-12,26-27H,13H2,(H,24,28).
What are the key properties of N-[(3,4-dihydroxyphenyl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide?
N-[(3,4-dihydroxyphenyl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide has a molecular weight of 387.40 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dihydroxyphenyl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide is sourced from PubChem (CID 136500316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).