3-[[benzyl(octyl)amino]methyl]-4-hydroxynaphthalene-1,2-dione

C26H31NO3 — CID 15956523

IUPAC3-[[benzyl(octyl)amino]methyl]-4-hydroxynaphthalene-1,2-dione
SMILESCCCCCCCCN(CC1=C(O)c2ccccc2C(=O)C1=O)Cc1ccccc1
InChIInChI=1S/C26H31NO3/c1-2-3-4-5-6-12-17-27(18-20-13-8-7-9-14-20)19-23-24(28)21-15-10-11-16-22(21)25(29)26(23)30/h7-11,13-16,28H,2-6,12,17-19H2,1H3
InChIKeyBZQAFVVWKALCQJ-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.58
Rot. Bonds11

About 3-[[benzyl(octyl)amino]methyl]-4-hydroxynaphthalene-1,2-dione

3-[[benzyl(octyl)amino]methyl]-4-hydroxynaphthalene-1,2-dione (PubChem CID 15956523) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is 3-[[benzyl(octyl)amino]methyl]-4-hydroxynaphthalene-1,2-dione.

Molecular Properties

Compound Name3-[[benzyl(octyl)amino]methyl]-4-hydroxynaphthalene-1,2-dione
PubChem CID15956523
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Name3-[[benzyl(octyl)amino]methyl]-4-hydroxynaphthalene-1,2-dione
SMILESCCCCCCCCN(CC1=C(O)c2ccccc2C(=O)C1=O)Cc1ccccc1
InChIInChI=1S/C26H31NO3/c1-2-3-4-5-6-12-17-27(18-20-13-8-7-9-14-20)19-23-24(28)21-15-10-11-16-22(21)25(29)26(23)30/h7-11,13-16,28H,2-6,12,17-19H2,1H3
InChIKeyBZQAFVVWKALCQJ-UHFFFAOYSA-N
XLogP5.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(octyl)amino]methyl]-4-hydroxynaphthalene-1,2-dione?
The IUPAC name of 3-[[benzyl(octyl)amino]methyl]-4-hydroxynaphthalene-1,2-dione (CID 15956523) is 3-[[benzyl(octyl)amino]methyl]-4-hydroxynaphthalene-1,2-dione.
What is the SMILES notation for 3-[[benzyl(octyl)amino]methyl]-4-hydroxynaphthalene-1,2-dione?
The canonical SMILES for 3-[[benzyl(octyl)amino]methyl]-4-hydroxynaphthalene-1,2-dione is CCCCCCCCN(CC1=C(O)c2ccccc2C(=O)C1=O)Cc1ccccc1.
What is the InChIKey of 3-[[benzyl(octyl)amino]methyl]-4-hydroxynaphthalene-1,2-dione?
The InChIKey is BZQAFVVWKALCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3/c1-2-3-4-5-6-12-17-27(18-20-13-8-7-9-14-20)19-23-24(28)21-15-10-11-16-22(21)25(29)26(23)30/h7-11,13-16,28H,2-6,12,17-19H2,1H3.
What are the key properties of 3-[[benzyl(octyl)amino]methyl]-4-hydroxynaphthalene-1,2-dione?
3-[[benzyl(octyl)amino]methyl]-4-hydroxynaphthalene-1,2-dione has a molecular weight of 405.54 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(octyl)amino]methyl]-4-hydroxynaphthalene-1,2-dione is sourced from PubChem (CID 15956523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).