1-(1-methylimidazol-2-yl)-5-(4-methylphenyl)pentan-3-one

C16H20N2O — CID 105133851

IUPAC1-(1-methylimidazol-2-yl)-5-(4-methylphenyl)pentan-3-one
SMILESCc1ccc(CCC(=O)CCc2nccn2C)cc1
InChIInChI=1S/C16H20N2O/c1-13-3-5-14(6-4-13)7-8-15(19)9-10-16-17-11-12-18(16)2/h3-6,11-12H,7-10H2,1-2H3
InChIKeyVKCYDDNWMCGBMB-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.86
Rot. Bonds6

About 1-(1-methylimidazol-2-yl)-5-(4-methylphenyl)pentan-3-one

1-(1-methylimidazol-2-yl)-5-(4-methylphenyl)pentan-3-one (PubChem CID 105133851) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-(1-methylimidazol-2-yl)-5-(4-methylphenyl)pentan-3-one.

Molecular Properties

Compound Name1-(1-methylimidazol-2-yl)-5-(4-methylphenyl)pentan-3-one
PubChem CID105133851
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name1-(1-methylimidazol-2-yl)-5-(4-methylphenyl)pentan-3-one
SMILESCc1ccc(CCC(=O)CCc2nccn2C)cc1
InChIInChI=1S/C16H20N2O/c1-13-3-5-14(6-4-13)7-8-15(19)9-10-16-17-11-12-18(16)2/h3-6,11-12H,7-10H2,1-2H3
InChIKeyVKCYDDNWMCGBMB-UHFFFAOYSA-N
XLogP2.86
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-hydroxy-1-(1-methylimidazol-2-yl)hexan-3-one
CID 106677652
1-(3-aminophenyl)-5-(1-methylimidazol-2-yl)pentan-3-one
CID 114533349
3-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid
CID 117362604
1-(1-methylimidazol-2-yl)-5-(1,3,5-trimethylpyrazol-4-yl)pentan-3-one
CID 105133788
1-(2-methoxyethoxy)-5-(1-methylimidazol-2-yl)pentan-3-one
CID 102927322
4-hydroxy-1-(1-methylimidazol-2-yl)pentan-3-one
CID 103451481
2-(1-methylimidazol-2-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 110474600
2-[2-(4-bromophenyl)ethyl]-1-methylimidazole
CID 82486543
1-(1-methylimidazol-2-yl)heptan-4-one
CID 79761318
3-(1-methylimidazol-2-yl)-1-(2,4,6-trimethylphenyl)propan-1-one
CID 115811872
1-(2-chlorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one
CID 114529460
1-(2-chlorophenyl)sulfanyl-4-(1-methylimidazol-2-yl)butan-2-one
CID 114529555

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazol-2-yl)-5-(4-methylphenyl)pentan-3-one?
The IUPAC name of 1-(1-methylimidazol-2-yl)-5-(4-methylphenyl)pentan-3-one (CID 105133851) is 1-(1-methylimidazol-2-yl)-5-(4-methylphenyl)pentan-3-one.
What is the SMILES notation for 1-(1-methylimidazol-2-yl)-5-(4-methylphenyl)pentan-3-one?
The canonical SMILES for 1-(1-methylimidazol-2-yl)-5-(4-methylphenyl)pentan-3-one is Cc1ccc(CCC(=O)CCc2nccn2C)cc1.
What is the InChIKey of 1-(1-methylimidazol-2-yl)-5-(4-methylphenyl)pentan-3-one?
The InChIKey is VKCYDDNWMCGBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-13-3-5-14(6-4-13)7-8-15(19)9-10-16-17-11-12-18(16)2/h3-6,11-12H,7-10H2,1-2H3.
What are the key properties of 1-(1-methylimidazol-2-yl)-5-(4-methylphenyl)pentan-3-one?
1-(1-methylimidazol-2-yl)-5-(4-methylphenyl)pentan-3-one has a molecular weight of 256.35 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-2-yl)-5-(4-methylphenyl)pentan-3-one is sourced from PubChem (CID 105133851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).