4-[3-[3-(4-oxopentan-2-ylideneamino)propylamino]propylimino]pentan-2-one

C16H29N3O2 — CID 139714400

IUPAC4-[3-[3-(4-oxopentan-2-ylideneamino)propylamino]propylimino]pentan-2-one
SMILESCC(=O)C/C(C)=N/CCCNCCC/N=C(\C)CC(C)=O
InChIInChI=1S/C16H29N3O2/c1-13(11-15(3)20)18-9-5-7-17-8-6-10-19-14(2)12-16(4)21/h17H,5-12H2,1-4H3/b18-13+,19-14+
InChIKeyFPPAVZYOQBIOGP-JIBZRZDWSA-N
MW295.43 g/mol
LogP2.24
Rot. Bonds12

About 4-[3-[3-(4-oxopentan-2-ylideneamino)propylamino]propylimino]pentan-2-one

4-[3-[3-(4-oxopentan-2-ylideneamino)propylamino]propylimino]pentan-2-one (PubChem CID 139714400) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 4-[3-[3-(4-oxopentan-2-ylideneamino)propylamino]propylimino]pentan-2-one.

Molecular Properties

Compound Name4-[3-[3-(4-oxopentan-2-ylideneamino)propylamino]propylimino]pentan-2-one
PubChem CID139714400
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name4-[3-[3-(4-oxopentan-2-ylideneamino)propylamino]propylimino]pentan-2-one
SMILESCC(=O)C/C(C)=N/CCCNCCC/N=C(\C)CC(C)=O
InChIInChI=1S/C16H29N3O2/c1-13(11-15(3)20)18-9-5-7-17-8-6-10-19-14(2)12-16(4)21/h17H,5-12H2,1-4H3/b18-13+,19-14+
InChIKeyFPPAVZYOQBIOGP-JIBZRZDWSA-N
XLogP2.24
TPSA70.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-(3-Aminopropylamino)ethylimino]pentan-2-one
CID 91233415
4-(3-Aminopropylimino)pentan-2-one
CID 91484277
2-[3-[(2-Methyl-3-oxobutan-2-yl)amino]propylimino]pentan-3-one
CID 88619349
4-[2-(Methylamino)ethylimino]pentan-2-one
CID 118002001
4-[2-(4-Oxopentan-2-ylideneamino)ethylamino]pentan-2-one
CID 123987908
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(4-oxopentan-2-ylideneamino)propylamino]propylimino]pentan-2-one?
The IUPAC name of 4-[3-[3-(4-oxopentan-2-ylideneamino)propylamino]propylimino]pentan-2-one (CID 139714400) is 4-[3-[3-(4-oxopentan-2-ylideneamino)propylamino]propylimino]pentan-2-one.
What is the SMILES notation for 4-[3-[3-(4-oxopentan-2-ylideneamino)propylamino]propylimino]pentan-2-one?
The canonical SMILES for 4-[3-[3-(4-oxopentan-2-ylideneamino)propylamino]propylimino]pentan-2-one is CC(=O)C/C(C)=N/CCCNCCC/N=C(\C)CC(C)=O.
What is the InChIKey of 4-[3-[3-(4-oxopentan-2-ylideneamino)propylamino]propylimino]pentan-2-one?
The InChIKey is FPPAVZYOQBIOGP-JIBZRZDWSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-13(11-15(3)20)18-9-5-7-17-8-6-10-19-14(2)12-16(4)21/h17H,5-12H2,1-4H3/b18-13+,19-14+.
What are the key properties of 4-[3-[3-(4-oxopentan-2-ylideneamino)propylamino]propylimino]pentan-2-one?
4-[3-[3-(4-oxopentan-2-ylideneamino)propylamino]propylimino]pentan-2-one has a molecular weight of 295.43 g/mol, XLogP of 2.24, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(4-oxopentan-2-ylideneamino)propylamino]propylimino]pentan-2-one is sourced from PubChem (CID 139714400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).