2-[2-[di(propan-2-yl)amino]ethylamino]cyclohepta-2,4,6-trien-1-one

C15H24N2O — CID 28951

IUPAC2-[2-[di(propan-2-yl)amino]ethylamino]cyclohepta-2,4,6-trien-1-one
SMILESCC(C)N(CCNc1cccccc1=O)C(C)C
InChIInChI=1S/C15H24N2O/c1-12(2)17(13(3)4)11-10-16-14-8-6-5-7-9-15(14)18/h5-9,12-13H,10-11H2,1-4H3,(H,16,18)
InChIKeyNWTYAHCVCSPDBW-UHFFFAOYSA-N
MW248.37 g/mol
LogP2.58
Rot. Bonds6

About 2-[2-[di(propan-2-yl)amino]ethylamino]cyclohepta-2,4,6-trien-1-one

2-[2-[di(propan-2-yl)amino]ethylamino]cyclohepta-2,4,6-trien-1-one (PubChem CID 28951) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is 2-[2-[di(propan-2-yl)amino]ethylamino]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-[2-[di(propan-2-yl)amino]ethylamino]cyclohepta-2,4,6-trien-1-one
PubChem CID28951
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name2-[2-[di(propan-2-yl)amino]ethylamino]cyclohepta-2,4,6-trien-1-one
SMILESCC(C)N(CCNc1cccccc1=O)C(C)C
InChIInChI=1S/C15H24N2O/c1-12(2)17(13(3)4)11-10-16-14-8-6-5-7-9-15(14)18/h5-9,12-13H,10-11H2,1-4H3,(H,16,18)
InChIKeyNWTYAHCVCSPDBW-UHFFFAOYSA-N
XLogP2.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[di(propan-2-yl)amino]ethylamino]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-[2-[di(propan-2-yl)amino]ethylamino]cyclohepta-2,4,6-trien-1-one (CID 28951) is 2-[2-[di(propan-2-yl)amino]ethylamino]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-[2-[di(propan-2-yl)amino]ethylamino]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-[2-[di(propan-2-yl)amino]ethylamino]cyclohepta-2,4,6-trien-1-one is CC(C)N(CCNc1cccccc1=O)C(C)C.
What is the InChIKey of 2-[2-[di(propan-2-yl)amino]ethylamino]cyclohepta-2,4,6-trien-1-one?
The InChIKey is NWTYAHCVCSPDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O/c1-12(2)17(13(3)4)11-10-16-14-8-6-5-7-9-15(14)18/h5-9,12-13H,10-11H2,1-4H3,(H,16,18).
What are the key properties of 2-[2-[di(propan-2-yl)amino]ethylamino]cyclohepta-2,4,6-trien-1-one?
2-[2-[di(propan-2-yl)amino]ethylamino]cyclohepta-2,4,6-trien-1-one has a molecular weight of 248.37 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[di(propan-2-yl)amino]ethylamino]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 28951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).