2-[(3,3-dimethyl-2-oxobutyl)amino]phenanthrene-9,10-dione

C20H19NO3 — CID 142482266

IUPAC2-[(3,3-dimethyl-2-oxobutyl)amino]phenanthrene-9,10-dione
SMILESCC(C)(C)C(=O)CNc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C20H19NO3/c1-20(2,3)17(22)11-21-12-8-9-14-13-6-4-5-7-15(13)18(23)19(24)16(14)10-12/h4-10,21H,11H2,1-3H3
InChIKeyFMHUPLGLBNQYLK-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.76
Rot. Bonds3

About 2-[(3,3-dimethyl-2-oxobutyl)amino]phenanthrene-9,10-dione

2-[(3,3-dimethyl-2-oxobutyl)amino]phenanthrene-9,10-dione (PubChem CID 142482266) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[(3,3-dimethyl-2-oxobutyl)amino]phenanthrene-9,10-dione.

Molecular Properties

Compound Name2-[(3,3-dimethyl-2-oxobutyl)amino]phenanthrene-9,10-dione
PubChem CID142482266
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name2-[(3,3-dimethyl-2-oxobutyl)amino]phenanthrene-9,10-dione
SMILESCC(C)(C)C(=O)CNc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C20H19NO3/c1-20(2,3)17(22)11-21-12-8-9-14-13-6-4-5-7-15(13)18(23)19(24)16(14)10-12/h4-10,21H,11H2,1-3H3
InChIKeyFMHUPLGLBNQYLK-UHFFFAOYSA-N
XLogP3.76
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.76
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': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[(3,3-dimethyl-2-oxobutyl)amino]phenanthrene-9,10-dione with MolForge

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

Launch Full Analysis

Related Compounds

N-(9,10-dioxoanthracen-2-yl)propanamide
CID 2871272
N-(9,10-dioxoanthracen-2-yl)acetamide;ethane
CID 143974024
(2R)-2-amino-N-[3-[(9,10-dioxoanthracen-2-yl)amino]propyl]propanamide
CID 67666210
2-(3-bromo-3-methyl-2-oxobutyl)fluoren-9-one
CID 160739386
1-(9,10-dioxoanthracen-2-yl)-3-phenylurea
CID 14250673
N-(9,10-dioxoanthracen-2-yl)-9,10-dioxoanthracene-2-carboxamide
CID 122363971
phenanthrene-9,10-dione
CID 6763
2-[2-methyl-5-(methylamino)phenyl]phenanthrene-9,10-dione
CID 58300940
N-(9,10-dihydroxyphenanthren-2-yl)-2,2-dimethylpropanamide;N-(9,10-dioxophenanthren-2-yl)-2,2-dimethylpropanamide;N-[10-hydroxy-9-(2-methoxyethoxy)phenanthren-2-yl]-2,2-dimethylpropanamide;1-iodo-2-methoxyethane
CID 159980710
N-(9,10-dioxophenanthren-3-yl)-2-fluorobenzamide
CID 10783699
methyl 2-[[2-[4-[(9-oxofluorene-2-carbonyl)amino]phenyl]acetyl]amino]acetate
CID 55781819
2-(2,4,5-triethylanilino)anthracene-9,10-dione
CID 139705688

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethyl-2-oxobutyl)amino]phenanthrene-9,10-dione?
The IUPAC name of 2-[(3,3-dimethyl-2-oxobutyl)amino]phenanthrene-9,10-dione (CID 142482266) is 2-[(3,3-dimethyl-2-oxobutyl)amino]phenanthrene-9,10-dione.
What is the SMILES notation for 2-[(3,3-dimethyl-2-oxobutyl)amino]phenanthrene-9,10-dione?
The canonical SMILES for 2-[(3,3-dimethyl-2-oxobutyl)amino]phenanthrene-9,10-dione is CC(C)(C)C(=O)CNc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2.
What is the InChIKey of 2-[(3,3-dimethyl-2-oxobutyl)amino]phenanthrene-9,10-dione?
The InChIKey is FMHUPLGLBNQYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-20(2,3)17(22)11-21-12-8-9-14-13-6-4-5-7-15(13)18(23)19(24)16(14)10-12/h4-10,21H,11H2,1-3H3.
What are the key properties of 2-[(3,3-dimethyl-2-oxobutyl)amino]phenanthrene-9,10-dione?
2-[(3,3-dimethyl-2-oxobutyl)amino]phenanthrene-9,10-dione has a molecular weight of 321.38 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethyl-2-oxobutyl)amino]phenanthrene-9,10-dione is sourced from PubChem (CID 142482266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).