2-[3-(3-oxopentan-2-ylamino)propylamino]pentan-3-one

C13H26N2O2 — CID 57110728

IUPAC2-[3-(3-oxopentan-2-ylamino)propylamino]pentan-3-one
SMILESCCC(=O)C(C)NCCCNC(C)C(=O)CC
InChIInChI=1S/C13H26N2O2/c1-5-12(16)10(3)14-8-7-9-15-11(4)13(17)6-2/h10-11,14-15H,5-9H2,1-4H3
InChIKeyRMFHRIFTTBRFBR-UHFFFAOYSA-N
MW242.36 g/mol
LogP1.29
Rot. Bonds10

About 2-[3-(3-oxopentan-2-ylamino)propylamino]pentan-3-one

2-[3-(3-oxopentan-2-ylamino)propylamino]pentan-3-one (PubChem CID 57110728) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 2-[3-(3-oxopentan-2-ylamino)propylamino]pentan-3-one.

Molecular Properties

Compound Name2-[3-(3-oxopentan-2-ylamino)propylamino]pentan-3-one
PubChem CID57110728
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name2-[3-(3-oxopentan-2-ylamino)propylamino]pentan-3-one
SMILESCCC(=O)C(C)NCCCNC(C)C(=O)CC
InChIInChI=1S/C13H26N2O2/c1-5-12(16)10(3)14-8-7-9-15-11(4)13(17)6-2/h10-11,14-15H,5-9H2,1-4H3
InChIKeyRMFHRIFTTBRFBR-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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-oxopentan-2-ylamino)propylamino]pentan-3-one?
The IUPAC name of 2-[3-(3-oxopentan-2-ylamino)propylamino]pentan-3-one (CID 57110728) is 2-[3-(3-oxopentan-2-ylamino)propylamino]pentan-3-one.
What is the SMILES notation for 2-[3-(3-oxopentan-2-ylamino)propylamino]pentan-3-one?
The canonical SMILES for 2-[3-(3-oxopentan-2-ylamino)propylamino]pentan-3-one is CCC(=O)C(C)NCCCNC(C)C(=O)CC.
What is the InChIKey of 2-[3-(3-oxopentan-2-ylamino)propylamino]pentan-3-one?
The InChIKey is RMFHRIFTTBRFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-5-12(16)10(3)14-8-7-9-15-11(4)13(17)6-2/h10-11,14-15H,5-9H2,1-4H3.
What are the key properties of 2-[3-(3-oxopentan-2-ylamino)propylamino]pentan-3-one?
2-[3-(3-oxopentan-2-ylamino)propylamino]pentan-3-one 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 2-[3-(3-oxopentan-2-ylamino)propylamino]pentan-3-one is sourced from PubChem (CID 57110728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).