3,5-bis(propylamino)heptane-2,6-dione

C13H26N2O2 — CID 21339708

IUPAC3,5-bis(propylamino)heptane-2,6-dione
SMILESCCCNC(CC(NCCC)C(C)=O)C(C)=O
InChIInChI=1S/C13H26N2O2/c1-5-7-14-12(10(3)16)9-13(11(4)17)15-8-6-2/h12-15H,5-9H2,1-4H3
InChIKeyYMCMBLWAAMUHBQ-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.29
Rot. Bonds10

About 3,5-bis(propylamino)heptane-2,6-dione

3,5-bis(propylamino)heptane-2,6-dione (PubChem CID 21339708) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 3,5-bis(propylamino)heptane-2,6-dione.

Molecular Properties

Compound Name3,5-bis(propylamino)heptane-2,6-dione
PubChem CID21339708
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name3,5-bis(propylamino)heptane-2,6-dione
SMILESCCCNC(CC(NCCC)C(C)=O)C(C)=O
InChIInChI=1S/C13H26N2O2/c1-5-7-14-12(10(3)16)9-13(11(4)17)15-8-6-2/h12-15H,5-9H2,1-4H3
InChIKeyYMCMBLWAAMUHBQ-UHFFFAOYSA-N
XLogP1.29
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-Amino-1-(cyclopropylamino)heptan-2-one
CID 10103872
(3S)-3-Amino-1-(cyclopropylamino)heptan-2-one
CID 23647798
(4S)-4-(methylamino)-5-oxohexanamide
CID 59965987
(5S)-1,1,1-trifluoro-5-(methylamino)heptane-2,6-dione
CID 135189834
2-[[7-(Methylamino)-2-oxoheptan-3-yl]-(2-oxopropyl)amino]acetyl fluoride
CID 144955389
Octan-3,5-dione, 2-methylamino-
CID 535695
N-(5-acetamido-6-oxoheptyl)acetamide
CID 13607580
N-methyl-4-(methylamino)-5-oxohexanamide
CID 18345571
3,7-Bis(3-aminopropylamino)heptan-2-one
CID 18725282
4-Acetamido-5-oxohexanamide
CID 18738837
3,7-Bis(methylamino)heptan-2-one
CID 20583808
7-(Dimethylamino)-3-(methylamino)heptan-2-one
CID 20583811

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(propylamino)heptane-2,6-dione?
The IUPAC name of 3,5-bis(propylamino)heptane-2,6-dione (CID 21339708) is 3,5-bis(propylamino)heptane-2,6-dione.
What is the SMILES notation for 3,5-bis(propylamino)heptane-2,6-dione?
The canonical SMILES for 3,5-bis(propylamino)heptane-2,6-dione is CCCNC(CC(NCCC)C(C)=O)C(C)=O.
What is the InChIKey of 3,5-bis(propylamino)heptane-2,6-dione?
The InChIKey is YMCMBLWAAMUHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-5-7-14-12(10(3)16)9-13(11(4)17)15-8-6-2/h12-15H,5-9H2,1-4H3.
What are the key properties of 3,5-bis(propylamino)heptane-2,6-dione?
3,5-bis(propylamino)heptane-2,6-dione has a molecular weight of 242.36 g/mol, XLogP of 1.29, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(propylamino)heptane-2,6-dione is sourced from PubChem (CID 21339708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).