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

C25H29NO3 — CID 15956522

IUPAC3-[[benzyl(heptyl)amino]methyl]-4-hydroxynaphthalene-1,2-dione
SMILESCCCCCCCN(CC1=C(O)c2ccccc2C(=O)C1=O)Cc1ccccc1
InChIInChI=1S/C25H29NO3/c1-2-3-4-5-11-16-26(17-19-12-7-6-8-13-19)18-22-23(27)20-14-9-10-15-21(20)24(28)25(22)29/h6-10,12-15,27H,2-5,11,16-18H2,1H3
InChIKeyVEVAYKBTKKFMSF-UHFFFAOYSA-N
MW391.51 g/mol
LogP5.19
Rot. Bonds10

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

3-[[benzyl(heptyl)amino]methyl]-4-hydroxynaphthalene-1,2-dione (PubChem CID 15956522) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is 3-[[benzyl(heptyl)amino]methyl]-4-hydroxynaphthalene-1,2-dione.

Molecular Properties

Compound Name3-[[benzyl(heptyl)amino]methyl]-4-hydroxynaphthalene-1,2-dione
PubChem CID15956522
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name3-[[benzyl(heptyl)amino]methyl]-4-hydroxynaphthalene-1,2-dione
SMILESCCCCCCCN(CC1=C(O)c2ccccc2C(=O)C1=O)Cc1ccccc1
InChIInChI=1S/C25H29NO3/c1-2-3-4-5-11-16-26(17-19-12-7-6-8-13-19)18-22-23(27)20-14-9-10-15-21(20)24(28)25(22)29/h6-10,12-15,27H,2-5,11,16-18H2,1H3
InChIKeyVEVAYKBTKKFMSF-UHFFFAOYSA-N
XLogP5.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.19
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(heptyl)amino]methyl]-4-hydroxynaphthalene-1,2-dione?
The IUPAC name of 3-[[benzyl(heptyl)amino]methyl]-4-hydroxynaphthalene-1,2-dione (CID 15956522) is 3-[[benzyl(heptyl)amino]methyl]-4-hydroxynaphthalene-1,2-dione.
What is the SMILES notation for 3-[[benzyl(heptyl)amino]methyl]-4-hydroxynaphthalene-1,2-dione?
The canonical SMILES for 3-[[benzyl(heptyl)amino]methyl]-4-hydroxynaphthalene-1,2-dione is CCCCCCCN(CC1=C(O)c2ccccc2C(=O)C1=O)Cc1ccccc1.
What is the InChIKey of 3-[[benzyl(heptyl)amino]methyl]-4-hydroxynaphthalene-1,2-dione?
The InChIKey is VEVAYKBTKKFMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3/c1-2-3-4-5-11-16-26(17-19-12-7-6-8-13-19)18-22-23(27)20-14-9-10-15-21(20)24(28)25(22)29/h6-10,12-15,27H,2-5,11,16-18H2,1H3.
What are the key properties of 3-[[benzyl(heptyl)amino]methyl]-4-hydroxynaphthalene-1,2-dione?
3-[[benzyl(heptyl)amino]methyl]-4-hydroxynaphthalene-1,2-dione has a molecular weight of 391.51 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(heptyl)amino]methyl]-4-hydroxynaphthalene-1,2-dione is sourced from PubChem (CID 15956522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).