3-(dibenzylamino)-4-methylhexane-2,5-dione

C21H25NO2 — CID 135163861

IUPAC3-(dibenzylamino)-4-methylhexane-2,5-dione
SMILESCC(=O)C(C)C(C(C)=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H25NO2/c1-16(17(2)23)21(18(3)24)22(14-19-10-6-4-7-11-19)15-20-12-8-5-9-13-20/h4-13,16,21H,14-15H2,1-3H3
InChIKeyAZIFJSGRELNHSE-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.87
Rot. Bonds8

About 3-(dibenzylamino)-4-methylhexane-2,5-dione

3-(dibenzylamino)-4-methylhexane-2,5-dione (PubChem CID 135163861) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 3-(dibenzylamino)-4-methylhexane-2,5-dione.

Molecular Properties

Compound Name3-(dibenzylamino)-4-methylhexane-2,5-dione
PubChem CID135163861
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name3-(dibenzylamino)-4-methylhexane-2,5-dione
SMILESCC(=O)C(C)C(C(C)=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H25NO2/c1-16(17(2)23)21(18(3)24)22(14-19-10-6-4-7-11-19)15-20-12-8-5-9-13-20/h4-13,16,21H,14-15H2,1-3H3
InChIKeyAZIFJSGRELNHSE-UHFFFAOYSA-N
XLogP3.87
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(dibenzylamino)-5-methylhexan-3-one
CID 14934525
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
(3S)-3-(dibenzylamino)-4-phenylbutan-2-one
CID 10925962
N-benzyl-N-propan-2-ylacetamide
CID 23534449
benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665
3-[benzyl(ethyl)amino]-2-methylbutanoic acid
CID 79406218
(2R,3S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 101125949
(2R)-2-(dibenzylamino)pentan-3-one
CID 11219765
(2S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 118253863
(2S,4S,5R)-2-(dibenzylamino)-5-hydroxy-4,6-dimethylhept-6-en-3-one
CID 11348713
2-[benzyl(ethyl)amino]-3-methylbutanamide
CID 82041322
(4S)-4-(dibenzylamino)-5-methyl-1-trimethylsilylhex-1-yn-3-one
CID 102384335

Frequently Asked Questions

What is the IUPAC name of 3-(dibenzylamino)-4-methylhexane-2,5-dione?
The IUPAC name of 3-(dibenzylamino)-4-methylhexane-2,5-dione (CID 135163861) is 3-(dibenzylamino)-4-methylhexane-2,5-dione.
What is the SMILES notation for 3-(dibenzylamino)-4-methylhexane-2,5-dione?
The canonical SMILES for 3-(dibenzylamino)-4-methylhexane-2,5-dione is CC(=O)C(C)C(C(C)=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 3-(dibenzylamino)-4-methylhexane-2,5-dione?
The InChIKey is AZIFJSGRELNHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-16(17(2)23)21(18(3)24)22(14-19-10-6-4-7-11-19)15-20-12-8-5-9-13-20/h4-13,16,21H,14-15H2,1-3H3.
What are the key properties of 3-(dibenzylamino)-4-methylhexane-2,5-dione?
3-(dibenzylamino)-4-methylhexane-2,5-dione has a molecular weight of 323.44 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibenzylamino)-4-methylhexane-2,5-dione is sourced from PubChem (CID 135163861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).