1-[[2-oxo-3-(pentylamino)propyl]amino]hexane-2,5-dione

C14H26N2O3 — CID 158938158

IUPAC1-[[2-oxo-3-(pentylamino)propyl]amino]hexane-2,5-dione
SMILESCCCCCNCC(=O)CNCC(=O)CCC(C)=O
InChIInChI=1S/C14H26N2O3/c1-3-4-5-8-15-10-14(19)11-16-9-13(18)7-6-12(2)17/h15-16H,3-11H2,1-2H3
InChIKeyLWZGOSSJHAIQDM-UHFFFAOYSA-N
MW270.37 g/mol
LogP0.86
Rot. Bonds13

About 1-[[2-oxo-3-(pentylamino)propyl]amino]hexane-2,5-dione

1-[[2-oxo-3-(pentylamino)propyl]amino]hexane-2,5-dione (PubChem CID 158938158) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-[[2-oxo-3-(pentylamino)propyl]amino]hexane-2,5-dione.

Molecular Properties

Compound Name1-[[2-oxo-3-(pentylamino)propyl]amino]hexane-2,5-dione
PubChem CID158938158
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name1-[[2-oxo-3-(pentylamino)propyl]amino]hexane-2,5-dione
SMILESCCCCCNCC(=O)CNCC(=O)CCC(C)=O
InChIInChI=1S/C14H26N2O3/c1-3-4-5-8-15-10-14(19)11-16-9-13(18)7-6-12(2)17/h15-16H,3-11H2,1-2H3
InChIKeyLWZGOSSJHAIQDM-UHFFFAOYSA-N
XLogP0.86
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(propylamino)tetradecan-2-one
CID 116562895
heptadecane-2,5,8,11-tetrone
CID 12716046
2-(2-oxodecylamino)ethanesulfonic acid
CID 167430705
CID 172852478
CID 172852478
N-pentyl-2-(pentylamino)acetamide
CID 109005932
2-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(tetradecylamino)butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]acetic acid
CID 175074033
1-(2-methoxyethylamino)tetradecan-2-one
CID 116591607
potassium 3-(2-oxononadecylamino)propanoate
CID 139910569
2-[2-[2-(hexadecylamino)ethylamino]ethylamino]acetic acid
CID 10091506
sodium;2-(hexadecylamino)acetic acid;hydride
CID 174739572
N-ethyl-2-(pentylamino)acetamide
CID 28569032
copper(1+);2-(octylamino)acetate
CID 21278666

Frequently Asked Questions

What is the IUPAC name of 1-[[2-oxo-3-(pentylamino)propyl]amino]hexane-2,5-dione?
The IUPAC name of 1-[[2-oxo-3-(pentylamino)propyl]amino]hexane-2,5-dione (CID 158938158) is 1-[[2-oxo-3-(pentylamino)propyl]amino]hexane-2,5-dione.
What is the SMILES notation for 1-[[2-oxo-3-(pentylamino)propyl]amino]hexane-2,5-dione?
The canonical SMILES for 1-[[2-oxo-3-(pentylamino)propyl]amino]hexane-2,5-dione is CCCCCNCC(=O)CNCC(=O)CCC(C)=O.
What is the InChIKey of 1-[[2-oxo-3-(pentylamino)propyl]amino]hexane-2,5-dione?
The InChIKey is LWZGOSSJHAIQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-3-4-5-8-15-10-14(19)11-16-9-13(18)7-6-12(2)17/h15-16H,3-11H2,1-2H3.
What are the key properties of 1-[[2-oxo-3-(pentylamino)propyl]amino]hexane-2,5-dione?
1-[[2-oxo-3-(pentylamino)propyl]amino]hexane-2,5-dione has a molecular weight of 270.37 g/mol, XLogP of 0.86, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-oxo-3-(pentylamino)propyl]amino]hexane-2,5-dione is sourced from PubChem (CID 158938158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).