1-[3-(1H-imidazol-5-ylmethyl)phenyl]-3,3-dimethylbutan-1-one

C16H20N2O — CID 24825514

IUPAC1-[3-(1H-imidazol-5-ylmethyl)phenyl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)c1cccc(Cc2cnc[nH]2)c1
InChIInChI=1S/C16H20N2O/c1-16(2,3)9-15(19)13-6-4-5-12(7-13)8-14-10-17-11-18-14/h4-7,10-11H,8-9H2,1-3H3,(H,17,18)
InChIKeySHQNNJIERWMYHK-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.62
Rot. Bonds4

About 1-[3-(1H-imidazol-5-ylmethyl)phenyl]-3,3-dimethylbutan-1-one

1-[3-(1H-imidazol-5-ylmethyl)phenyl]-3,3-dimethylbutan-1-one (PubChem CID 24825514) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-[3-(1H-imidazol-5-ylmethyl)phenyl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[3-(1H-imidazol-5-ylmethyl)phenyl]-3,3-dimethylbutan-1-one
PubChem CID24825514
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name1-[3-(1H-imidazol-5-ylmethyl)phenyl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)c1cccc(Cc2cnc[nH]2)c1
InChIInChI=1S/C16H20N2O/c1-16(2,3)9-15(19)13-6-4-5-12(7-13)8-14-10-17-11-18-14/h4-7,10-11H,8-9H2,1-3H3,(H,17,18)
InChIKeySHQNNJIERWMYHK-UHFFFAOYSA-N
XLogP3.62
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-imidazol-5-ylmethyl)phenyl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[3-(1H-imidazol-5-ylmethyl)phenyl]-3,3-dimethylbutan-1-one (CID 24825514) is 1-[3-(1H-imidazol-5-ylmethyl)phenyl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[3-(1H-imidazol-5-ylmethyl)phenyl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[3-(1H-imidazol-5-ylmethyl)phenyl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)c1cccc(Cc2cnc[nH]2)c1.
What is the InChIKey of 1-[3-(1H-imidazol-5-ylmethyl)phenyl]-3,3-dimethylbutan-1-one?
The InChIKey is SHQNNJIERWMYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-16(2,3)9-15(19)13-6-4-5-12(7-13)8-14-10-17-11-18-14/h4-7,10-11H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 1-[3-(1H-imidazol-5-ylmethyl)phenyl]-3,3-dimethylbutan-1-one?
1-[3-(1H-imidazol-5-ylmethyl)phenyl]-3,3-dimethylbutan-1-one has a molecular weight of 256.35 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-imidazol-5-ylmethyl)phenyl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 24825514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).