N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2-ethyl-4-oxopentanamide

C27H27N3O3 — CID 18962402

IUPACN-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2-ethyl-4-oxopentanamide
SMILESCCC(CC(C)=O)C(=O)Nc1cc(CO)cc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C27H27N3O3/c1-3-19(12-17(2)32)27(33)29-21-14-18(16-31)13-20(15-21)28-26-22-8-4-6-10-24(22)30-25-11-7-5-9-23(25)26/h4-11,13-15,19,31H,3,12,16H2,1-2H3,(H,28,30)(H,29,33)
InChIKeyQJEHVSRWMGPNIB-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.57
Rot. Bonds8

About N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2-ethyl-4-oxopentanamide

N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2-ethyl-4-oxopentanamide (PubChem CID 18962402) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2-ethyl-4-oxopentanamide.

Molecular Properties

Compound NameN-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2-ethyl-4-oxopentanamide
PubChem CID18962402
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC NameN-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2-ethyl-4-oxopentanamide
SMILESCCC(CC(C)=O)C(=O)Nc1cc(CO)cc(Nc2c3ccccc3nc3ccccc23)c1
InChIInChI=1S/C27H27N3O3/c1-3-19(12-17(2)32)27(33)29-21-14-18(16-31)13-20(15-21)28-26-22-8-4-6-10-24(22)30-25-11-7-5-9-23(25)26/h4-11,13-15,19,31H,3,12,16H2,1-2H3,(H,28,30)(H,29,33)
InChIKeyQJEHVSRWMGPNIB-UHFFFAOYSA-N
XLogP5.57
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2-ethyl-4-oxopentanamide?
The IUPAC name of N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2-ethyl-4-oxopentanamide (CID 18962402) is N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2-ethyl-4-oxopentanamide.
What is the SMILES notation for N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2-ethyl-4-oxopentanamide?
The canonical SMILES for N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2-ethyl-4-oxopentanamide is CCC(CC(C)=O)C(=O)Nc1cc(CO)cc(Nc2c3ccccc3nc3ccccc23)c1.
What is the InChIKey of N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2-ethyl-4-oxopentanamide?
The InChIKey is QJEHVSRWMGPNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-3-19(12-17(2)32)27(33)29-21-14-18(16-31)13-20(15-21)28-26-22-8-4-6-10-24(22)30-25-11-7-5-9-23(25)26/h4-11,13-15,19,31H,3,12,16H2,1-2H3,(H,28,30)(H,29,33).
What are the key properties of N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2-ethyl-4-oxopentanamide?
N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2-ethyl-4-oxopentanamide has a molecular weight of 441.53 g/mol, XLogP of 5.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-2-ethyl-4-oxopentanamide is sourced from PubChem (CID 18962402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).