4-[(1-benzylimidazol-4-yl)methyl]heptane-3,5-dione

C18H22N2O2 — CID 67276883

IUPAC4-[(1-benzylimidazol-4-yl)methyl]heptane-3,5-dione
SMILESCCC(=O)C(Cc1cn(Cc2ccccc2)cn1)C(=O)CC
InChIInChI=1S/C18H22N2O2/c1-3-17(21)16(18(22)4-2)10-15-12-20(13-19-15)11-14-8-6-5-7-9-14/h5-9,12-13,16H,3-4,10-11H2,1-2H3
InChIKeyJRKUICHAJMOUNB-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.05
Rot. Bonds8

About 4-[(1-benzylimidazol-4-yl)methyl]heptane-3,5-dione

4-[(1-benzylimidazol-4-yl)methyl]heptane-3,5-dione (PubChem CID 67276883) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-[(1-benzylimidazol-4-yl)methyl]heptane-3,5-dione.

Molecular Properties

Compound Name4-[(1-benzylimidazol-4-yl)methyl]heptane-3,5-dione
PubChem CID67276883
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name4-[(1-benzylimidazol-4-yl)methyl]heptane-3,5-dione
SMILESCCC(=O)C(Cc1cn(Cc2ccccc2)cn1)C(=O)CC
InChIInChI=1S/C18H22N2O2/c1-3-17(21)16(18(22)4-2)10-15-12-20(13-19-15)11-14-8-6-5-7-9-14/h5-9,12-13,16H,3-4,10-11H2,1-2H3
InChIKeyJRKUICHAJMOUNB-UHFFFAOYSA-N
XLogP3.05
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-(1-benzylimidazol-4-yl)-2-(ethylamino)propanoate
CID 70857209
[(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 7019739
1-(1-benzylimidazol-4-yl)propan-1-one
CID 167005039
(2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]ethylamino]ethyl]-3-(1-benzylimidazol-4-yl)propanamide
CID 11827812
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-ethyl-N-(2-phenylethyl)propanamide
CID 119736341
methyl (2R)-3-(1-benzylimidazol-4-yl)-2-[ethoxycarbonyl(ethyl)amino]propanoate
CID 23660208
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one;trihydrochloride
CID 119826656
(1-benzylimidazol-4-yl)methanamine
CID 82281097
2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]-2-methylpropanoic acid
CID 178096968
benzyl (2S)-2-acetamido-3-(1-benzylimidazol-4-yl)propanoate
CID 54045687
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one;dihydrochloride
CID 119806055
(1-benzylimidazol-4-yl)methanethiol
CID 144964531

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzylimidazol-4-yl)methyl]heptane-3,5-dione?
The IUPAC name of 4-[(1-benzylimidazol-4-yl)methyl]heptane-3,5-dione (CID 67276883) is 4-[(1-benzylimidazol-4-yl)methyl]heptane-3,5-dione.
What is the SMILES notation for 4-[(1-benzylimidazol-4-yl)methyl]heptane-3,5-dione?
The canonical SMILES for 4-[(1-benzylimidazol-4-yl)methyl]heptane-3,5-dione is CCC(=O)C(Cc1cn(Cc2ccccc2)cn1)C(=O)CC.
What is the InChIKey of 4-[(1-benzylimidazol-4-yl)methyl]heptane-3,5-dione?
The InChIKey is JRKUICHAJMOUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-3-17(21)16(18(22)4-2)10-15-12-20(13-19-15)11-14-8-6-5-7-9-14/h5-9,12-13,16H,3-4,10-11H2,1-2H3.
What are the key properties of 4-[(1-benzylimidazol-4-yl)methyl]heptane-3,5-dione?
4-[(1-benzylimidazol-4-yl)methyl]heptane-3,5-dione has a molecular weight of 298.39 g/mol, XLogP of 3.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzylimidazol-4-yl)methyl]heptane-3,5-dione is sourced from PubChem (CID 67276883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).