5-iminohexan-2-one;1-(2-iminopropylamino)propan-2-one;methane

C16H39N3O2 — CID 161418985

IUPAC5-iminohexan-2-one;1-(2-iminopropylamino)propan-2-one;methane
SMILESC.C.C.C.[H]/N=C(\C)CCC(C)=O.[H]/N=C(\C)CNCC(C)=O
InChIInChI=1S/C6H12N2O.C6H11NO.4CH4/c1-5(7)3-8-4-6(2)9;1-5(7)3-4-6(2)8;;;;/h7-8H,3-4H2,1-2H3;7H,3-4H2,1-2H3;4*1H4/b2*7-5+;;;;
InChIKeyVWLWBSFTVXGGCY-PJEYGVTMSA-N
MW305.51 g/mol
LogP4.14
Rot. Bonds7

About 5-iminohexan-2-one;1-(2-iminopropylamino)propan-2-one;methane

5-iminohexan-2-one;1-(2-iminopropylamino)propan-2-one;methane (PubChem CID 161418985) has the molecular formula C16H39N3O2 and a molecular weight of 305.51 g/mol. Its IUPAC name is 5-iminohexan-2-one;1-(2-iminopropylamino)propan-2-one;methane.

Molecular Properties

Compound Name5-iminohexan-2-one;1-(2-iminopropylamino)propan-2-one;methane
PubChem CID161418985
Molecular FormulaC16H39N3O2
Molecular Weight305.51 g/mol
Exact Mass305.30
IUPAC Name5-iminohexan-2-one;1-(2-iminopropylamino)propan-2-one;methane
SMILESC.C.C.C.[H]/N=C(\C)CCC(C)=O.[H]/N=C(\C)CNCC(C)=O
InChIInChI=1S/C6H12N2O.C6H11NO.4CH4/c1-5(7)3-8-4-6(2)9;1-5(7)3-4-6(2)8;;;;/h7-8H,3-4H2,1-2H3;7H,3-4H2,1-2H3;4*1H4/b2*7-5+;;;;
InChIKeyVWLWBSFTVXGGCY-PJEYGVTMSA-N
XLogP4.14
TPSA93.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.51
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Iminohexan-2-one;1-(2-iminopropylamino)propan-2-one;methane
CID 157571997
5-Iminohexan-2-one;1-(2-iminopropylamino)propan-2-one
CID 162182119

Frequently Asked Questions

What is the IUPAC name of 5-iminohexan-2-one;1-(2-iminopropylamino)propan-2-one;methane?
The IUPAC name of 5-iminohexan-2-one;1-(2-iminopropylamino)propan-2-one;methane (CID 161418985) is 5-iminohexan-2-one;1-(2-iminopropylamino)propan-2-one;methane.
What is the SMILES notation for 5-iminohexan-2-one;1-(2-iminopropylamino)propan-2-one;methane?
The canonical SMILES for 5-iminohexan-2-one;1-(2-iminopropylamino)propan-2-one;methane is C.C.C.C.[H]/N=C(\C)CCC(C)=O.[H]/N=C(\C)CNCC(C)=O.
What is the InChIKey of 5-iminohexan-2-one;1-(2-iminopropylamino)propan-2-one;methane?
The InChIKey is VWLWBSFTVXGGCY-PJEYGVTMSA-N. The full InChI is InChI=1S/C6H12N2O.C6H11NO.4CH4/c1-5(7)3-8-4-6(2)9;1-5(7)3-4-6(2)8;;;;/h7-8H,3-4H2,1-2H3;7H,3-4H2,1-2H3;4*1H4/b2*7-5+;;;;.
What are the key properties of 5-iminohexan-2-one;1-(2-iminopropylamino)propan-2-one;methane?
5-iminohexan-2-one;1-(2-iminopropylamino)propan-2-one;methane has a molecular weight of 305.51 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iminohexan-2-one;1-(2-iminopropylamino)propan-2-one;methane is sourced from PubChem (CID 161418985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).