N-[3-(benzylamino)-1,4-dioxonaphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide

C26H21FN2O3 — CID 3793001

IUPACN-[3-(benzylamino)-1,4-dioxonaphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC(=O)N(Cc1ccc(F)cc1)C1=C(NCc2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H21FN2O3/c1-17(30)29(16-19-11-13-20(27)14-12-19)24-23(28-15-18-7-3-2-4-8-18)25(31)21-9-5-6-10-22(21)26(24)32/h2-14,28H,15-16H2,1H3
InChIKeyCOATXBHZYVUJQP-UHFFFAOYSA-N
MW428.46 g/mol
LogP4.25
Rot. Bonds6

About N-[3-(benzylamino)-1,4-dioxonaphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide

N-[3-(benzylamino)-1,4-dioxonaphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 3793001) has the molecular formula C26H21FN2O3 and a molecular weight of 428.46 g/mol. Its IUPAC name is N-[3-(benzylamino)-1,4-dioxonaphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[3-(benzylamino)-1,4-dioxonaphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID3793001
Molecular FormulaC26H21FN2O3
Molecular Weight428.46 g/mol
Exact Mass428.15
IUPAC NameN-[3-(benzylamino)-1,4-dioxonaphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCC(=O)N(Cc1ccc(F)cc1)C1=C(NCc2ccccc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H21FN2O3/c1-17(30)29(16-19-11-13-20(27)14-12-19)24-23(28-15-18-7-3-2-4-8-18)25(31)21-9-5-6-10-22(21)26(24)32/h2-14,28H,15-16H2,1H3
InChIKeyCOATXBHZYVUJQP-UHFFFAOYSA-N
XLogP4.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze N-[3-(benzylamino)-1,4-dioxonaphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzylamino)-1,4-dioxonaphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of N-[3-(benzylamino)-1,4-dioxonaphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 3793001) is N-[3-(benzylamino)-1,4-dioxonaphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for N-[3-(benzylamino)-1,4-dioxonaphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for N-[3-(benzylamino)-1,4-dioxonaphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide is CC(=O)N(Cc1ccc(F)cc1)C1=C(NCc2ccccc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[3-(benzylamino)-1,4-dioxonaphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is COATXBHZYVUJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O3/c1-17(30)29(16-19-11-13-20(27)14-12-19)24-23(28-15-18-7-3-2-4-8-18)25(31)21-9-5-6-10-22(21)26(24)32/h2-14,28H,15-16H2,1H3.
What are the key properties of N-[3-(benzylamino)-1,4-dioxonaphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide?
N-[3-(benzylamino)-1,4-dioxonaphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 428.46 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzylamino)-1,4-dioxonaphthalen-2-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 3793001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).