7-amino-2-[4-[benzyl(methyl)amino]phenyl]-8-nitrochromen-4-one

C23H19N3O4 — CID 169146681

IUPAC7-amino-2-[4-[benzyl(methyl)amino]phenyl]-8-nitrochromen-4-one
SMILESCN(Cc1ccccc1)c1ccc(-c2cc(=O)c3ccc(N)c([N+](=O)[O-])c3o2)cc1
InChIInChI=1S/C23H19N3O4/c1-25(14-15-5-3-2-4-6-15)17-9-7-16(8-10-17)21-13-20(27)18-11-12-19(24)22(26(28)29)23(18)30-21/h2-13H,14,24H2,1H3
InChIKeyNEFVPRFQCLARTH-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.59
Rot. Bonds5

About 7-amino-2-[4-[benzyl(methyl)amino]phenyl]-8-nitrochromen-4-one

7-amino-2-[4-[benzyl(methyl)amino]phenyl]-8-nitrochromen-4-one (PubChem CID 169146681) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 7-amino-2-[4-[benzyl(methyl)amino]phenyl]-8-nitrochromen-4-one.

Molecular Properties

Compound Name7-amino-2-[4-[benzyl(methyl)amino]phenyl]-8-nitrochromen-4-one
PubChem CID169146681
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name7-amino-2-[4-[benzyl(methyl)amino]phenyl]-8-nitrochromen-4-one
SMILESCN(Cc1ccccc1)c1ccc(-c2cc(=O)c3ccc(N)c([N+](=O)[O-])c3o2)cc1
InChIInChI=1S/C23H19N3O4/c1-25(14-15-5-3-2-4-6-15)17-9-7-16(8-10-17)21-13-20(27)18-11-12-19(24)22(26(28)29)23(18)30-21/h2-13H,14,24H2,1H3
InChIKeyNEFVPRFQCLARTH-UHFFFAOYSA-N
XLogP4.59
TPSA102.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-amino-2-[4-[benzyl(methyl)amino]phenyl]-8-nitrochromen-4-one 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 7-amino-2-[4-[benzyl(methyl)amino]phenyl]-8-nitrochromen-4-one?
The IUPAC name of 7-amino-2-[4-[benzyl(methyl)amino]phenyl]-8-nitrochromen-4-one (CID 169146681) is 7-amino-2-[4-[benzyl(methyl)amino]phenyl]-8-nitrochromen-4-one.
What is the SMILES notation for 7-amino-2-[4-[benzyl(methyl)amino]phenyl]-8-nitrochromen-4-one?
The canonical SMILES for 7-amino-2-[4-[benzyl(methyl)amino]phenyl]-8-nitrochromen-4-one is CN(Cc1ccccc1)c1ccc(-c2cc(=O)c3ccc(N)c([N+](=O)[O-])c3o2)cc1.
What is the InChIKey of 7-amino-2-[4-[benzyl(methyl)amino]phenyl]-8-nitrochromen-4-one?
The InChIKey is NEFVPRFQCLARTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-25(14-15-5-3-2-4-6-15)17-9-7-16(8-10-17)21-13-20(27)18-11-12-19(24)22(26(28)29)23(18)30-21/h2-13H,14,24H2,1H3.
What are the key properties of 7-amino-2-[4-[benzyl(methyl)amino]phenyl]-8-nitrochromen-4-one?
7-amino-2-[4-[benzyl(methyl)amino]phenyl]-8-nitrochromen-4-one has a molecular weight of 401.42 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-[4-[benzyl(methyl)amino]phenyl]-8-nitrochromen-4-one is sourced from PubChem (CID 169146681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).