2-amino-2-(2,3-dimethylphenyl)-3-(2-methylprop-1-enyl)-1,4-diphenylbutane-1,4-dione

C28H29NO2 — CID 141115376

IUPAC2-amino-2-(2,3-dimethylphenyl)-3-(2-methylprop-1-enyl)-1,4-diphenylbutane-1,4-dione
SMILESCC(C)=CC(C(=O)c1ccccc1)C(N)(C(=O)c1ccccc1)c1cccc(C)c1C
InChIInChI=1S/C28H29NO2/c1-19(2)18-25(26(30)22-13-7-5-8-14-22)28(29,24-17-11-12-20(3)21(24)4)27(31)23-15-9-6-10-16-23/h5-18,25H,29H2,1-4H3
InChIKeyKMNAEEVFXNTKKL-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.81
Rot. Bonds7

About 2-amino-2-(2,3-dimethylphenyl)-3-(2-methylprop-1-enyl)-1,4-diphenylbutane-1,4-dione

2-amino-2-(2,3-dimethylphenyl)-3-(2-methylprop-1-enyl)-1,4-diphenylbutane-1,4-dione (PubChem CID 141115376) has the molecular formula C28H29NO2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-amino-2-(2,3-dimethylphenyl)-3-(2-methylprop-1-enyl)-1,4-diphenylbutane-1,4-dione.

Molecular Properties

Compound Name2-amino-2-(2,3-dimethylphenyl)-3-(2-methylprop-1-enyl)-1,4-diphenylbutane-1,4-dione
PubChem CID141115376
Molecular FormulaC28H29NO2
Molecular Weight411.55 g/mol
Exact Mass411.22
IUPAC Name2-amino-2-(2,3-dimethylphenyl)-3-(2-methylprop-1-enyl)-1,4-diphenylbutane-1,4-dione
SMILESCC(C)=CC(C(=O)c1ccccc1)C(N)(C(=O)c1ccccc1)c1cccc(C)c1C
InChIInChI=1S/C28H29NO2/c1-19(2)18-25(26(30)22-13-7-5-8-14-22)28(29,24-17-11-12-20(3)21(24)4)27(31)23-15-9-6-10-16-23/h5-18,25H,29H2,1-4H3
InChIKeyKMNAEEVFXNTKKL-UHFFFAOYSA-N
XLogP5.81
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

acetic acid;2-(2,3-dimethylphenyl)propan-2-amine
CID 173060672
2-(2,3-dimethylphenyl)propan-2-amine;ethane
CID 170725770
2-(2,3-dimethylphenyl)-3-methylbutan-2-ol
CID 62549372
2-(2,3-dimethylphenyl)-2-hydroxypropanal
CID 66040528
bis(1-(2,3-dimethylphenyl)-2-phenylethane-1,2-dione);tris(1,2-diphenylethane-1,2-dione)
CID 173395381
3-amino-2-ethyl-3-methyl-1-phenylbutan-1-one
CID 23620918
2-[(2,3-dimethylphenoxy)methyl]pyrimidine-5-carboxylic acid
CID 82168712
phenyl-(2,3,6-trimethylphenyl)methanone
CID 14151231
3-amino-2-methoxy-4-oxo-3,4-diphenylbutanoic acid
CID 174524672
(2,3-dimethylphenyl) (2R)-2-(3-benzoylphenyl)propanoate
CID 1019512
5-methyl-3-phenylhex-4-en-2-one
CID 10559533
acetyl 2,2-bis(2,3-dimethylphenyl)-2-hydroxyacetate
CID 54419247

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2,3-dimethylphenyl)-3-(2-methylprop-1-enyl)-1,4-diphenylbutane-1,4-dione?
The IUPAC name of 2-amino-2-(2,3-dimethylphenyl)-3-(2-methylprop-1-enyl)-1,4-diphenylbutane-1,4-dione (CID 141115376) is 2-amino-2-(2,3-dimethylphenyl)-3-(2-methylprop-1-enyl)-1,4-diphenylbutane-1,4-dione.
What is the SMILES notation for 2-amino-2-(2,3-dimethylphenyl)-3-(2-methylprop-1-enyl)-1,4-diphenylbutane-1,4-dione?
The canonical SMILES for 2-amino-2-(2,3-dimethylphenyl)-3-(2-methylprop-1-enyl)-1,4-diphenylbutane-1,4-dione is CC(C)=CC(C(=O)c1ccccc1)C(N)(C(=O)c1ccccc1)c1cccc(C)c1C.
What is the InChIKey of 2-amino-2-(2,3-dimethylphenyl)-3-(2-methylprop-1-enyl)-1,4-diphenylbutane-1,4-dione?
The InChIKey is KMNAEEVFXNTKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO2/c1-19(2)18-25(26(30)22-13-7-5-8-14-22)28(29,24-17-11-12-20(3)21(24)4)27(31)23-15-9-6-10-16-23/h5-18,25H,29H2,1-4H3.
What are the key properties of 2-amino-2-(2,3-dimethylphenyl)-3-(2-methylprop-1-enyl)-1,4-diphenylbutane-1,4-dione?
2-amino-2-(2,3-dimethylphenyl)-3-(2-methylprop-1-enyl)-1,4-diphenylbutane-1,4-dione has a molecular weight of 411.55 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2,3-dimethylphenyl)-3-(2-methylprop-1-enyl)-1,4-diphenylbutane-1,4-dione is sourced from PubChem (CID 141115376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).