4-(dimethylamino)-4-[4-(pyridin-2-ylmethyl)phenyl]butan-2-one

C18H22N2O — CID 59078586

IUPAC4-(dimethylamino)-4-[4-(pyridin-2-ylmethyl)phenyl]butan-2-one
SMILESCC(=O)CC(c1ccc(Cc2ccccn2)cc1)N(C)C
InChIInChI=1S/C18H22N2O/c1-14(21)12-18(20(2)3)16-9-7-15(8-10-16)13-17-6-4-5-11-19-17/h4-11,18H,12-13H2,1-3H3
InChIKeyJCDXQBCJYJVKAR-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.25
Rot. Bonds6

About 4-(dimethylamino)-4-[4-(pyridin-2-ylmethyl)phenyl]butan-2-one

4-(dimethylamino)-4-[4-(pyridin-2-ylmethyl)phenyl]butan-2-one (PubChem CID 59078586) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 4-(dimethylamino)-4-[4-(pyridin-2-ylmethyl)phenyl]butan-2-one.

Molecular Properties

Compound Name4-(dimethylamino)-4-[4-(pyridin-2-ylmethyl)phenyl]butan-2-one
PubChem CID59078586
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name4-(dimethylamino)-4-[4-(pyridin-2-ylmethyl)phenyl]butan-2-one
SMILESCC(=O)CC(c1ccc(Cc2ccccn2)cc1)N(C)C
InChIInChI=1S/C18H22N2O/c1-14(21)12-18(20(2)3)16-9-7-15(8-10-16)13-17-6-4-5-11-19-17/h4-11,18H,12-13H2,1-3H3
InChIKeyJCDXQBCJYJVKAR-UHFFFAOYSA-N
XLogP3.25
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-4-[4-(pyridin-2-ylmethyl)phenyl]butan-2-one?
The IUPAC name of 4-(dimethylamino)-4-[4-(pyridin-2-ylmethyl)phenyl]butan-2-one (CID 59078586) is 4-(dimethylamino)-4-[4-(pyridin-2-ylmethyl)phenyl]butan-2-one.
What is the SMILES notation for 4-(dimethylamino)-4-[4-(pyridin-2-ylmethyl)phenyl]butan-2-one?
The canonical SMILES for 4-(dimethylamino)-4-[4-(pyridin-2-ylmethyl)phenyl]butan-2-one is CC(=O)CC(c1ccc(Cc2ccccn2)cc1)N(C)C.
What is the InChIKey of 4-(dimethylamino)-4-[4-(pyridin-2-ylmethyl)phenyl]butan-2-one?
The InChIKey is JCDXQBCJYJVKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-14(21)12-18(20(2)3)16-9-7-15(8-10-16)13-17-6-4-5-11-19-17/h4-11,18H,12-13H2,1-3H3.
What are the key properties of 4-(dimethylamino)-4-[4-(pyridin-2-ylmethyl)phenyl]butan-2-one?
4-(dimethylamino)-4-[4-(pyridin-2-ylmethyl)phenyl]butan-2-one has a molecular weight of 282.39 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-4-[4-(pyridin-2-ylmethyl)phenyl]butan-2-one is sourced from PubChem (CID 59078586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).