4-[2-(4-oxopentan-2-ylideneamino)ethylamino]pentan-2-one

C12H22N2O2 — CID 123987908

IUPAC4-[2-(4-oxopentan-2-ylideneamino)ethylamino]pentan-2-one
SMILESCC(=O)C/C(C)=N/CCNC(C)CC(C)=O
InChIInChI=1S/C12H22N2O2/c1-9(7-11(3)15)13-5-6-14-10(2)8-12(4)16/h9,13H,5-8H2,1-4H3/b14-10+
InChIKeyKREHGTQLPIYVSC-GXDHUFHOSA-N
MW226.32 g/mol
LogP1.38
Rot. Bonds8

About 4-[2-(4-oxopentan-2-ylideneamino)ethylamino]pentan-2-one

4-[2-(4-oxopentan-2-ylideneamino)ethylamino]pentan-2-one (PubChem CID 123987908) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-[2-(4-oxopentan-2-ylideneamino)ethylamino]pentan-2-one.

Molecular Properties

Compound Name4-[2-(4-oxopentan-2-ylideneamino)ethylamino]pentan-2-one
PubChem CID123987908
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name4-[2-(4-oxopentan-2-ylideneamino)ethylamino]pentan-2-one
SMILESCC(=O)C/C(C)=N/CCNC(C)CC(C)=O
InChIInChI=1S/C12H22N2O2/c1-9(7-11(3)15)13-5-6-14-10(2)8-12(4)16/h9,13H,5-8H2,1-4H3/b14-10+
InChIKeyKREHGTQLPIYVSC-GXDHUFHOSA-N
XLogP1.38
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4,4'-Ethylenediiminodi(pentane-2-one)
CID 21331280
4-[2-(3-Aminopropylamino)ethylimino]pentan-2-one
CID 91233415
3,14-Dimethyl-4,7,10,13-tetraazahexadeca-3,13-diene-2,15-dione
CID 129657434
1-(1,2,3,6-Tetrahydropyrazin-5-yl)ethanone
CID 90950342
4-[2-(Methylamino)ethylimino]pentan-2-one
CID 118002001
4-[3-[3-(4-Oxopentan-2-ylideneamino)propylamino]propylimino]pentan-2-one
CID 139714400
4-[2-[2-(4-Oxopentan-2-ylideneamino)ethylamino]ethylimino]pentan-2-one
CID 139771301
5,7-Dimethyl-1,4,8,11-tetrazacyclotetradeca-4,7-dien-6-one
CID 153281312
4-[3-(4-Oxopentan-2-ylamino)pentan-2-ylamino]pentan-2-one
CID 101611755
1-(13-Acetyl-5,12-dimethyl-1,4,8,11-tetrazacyclotetradeca-4,11-dien-6-yl)ethanone
CID 126959407

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-oxopentan-2-ylideneamino)ethylamino]pentan-2-one?
The IUPAC name of 4-[2-(4-oxopentan-2-ylideneamino)ethylamino]pentan-2-one (CID 123987908) is 4-[2-(4-oxopentan-2-ylideneamino)ethylamino]pentan-2-one.
What is the SMILES notation for 4-[2-(4-oxopentan-2-ylideneamino)ethylamino]pentan-2-one?
The canonical SMILES for 4-[2-(4-oxopentan-2-ylideneamino)ethylamino]pentan-2-one is CC(=O)C/C(C)=N/CCNC(C)CC(C)=O.
What is the InChIKey of 4-[2-(4-oxopentan-2-ylideneamino)ethylamino]pentan-2-one?
The InChIKey is KREHGTQLPIYVSC-GXDHUFHOSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-9(7-11(3)15)13-5-6-14-10(2)8-12(4)16/h9,13H,5-8H2,1-4H3/b14-10+.
What are the key properties of 4-[2-(4-oxopentan-2-ylideneamino)ethylamino]pentan-2-one?
4-[2-(4-oxopentan-2-ylideneamino)ethylamino]pentan-2-one has a molecular weight of 226.32 g/mol, XLogP of 1.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-oxopentan-2-ylideneamino)ethylamino]pentan-2-one is sourced from PubChem (CID 123987908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).