3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(3-methylphenyl)phenyl]imidazol-4-one

C25H30N4O2 — CID 59262451

IUPAC3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(3-methylphenyl)phenyl]imidazol-4-one
SMILESCC(=O)N1CCC(CN2C(=O)C(C)(c3cccc(-c4cccc(C)c4)c3)N=C2N)CC1
InChIInChI=1S/C25H30N4O2/c1-17-6-4-7-20(14-17)21-8-5-9-22(15-21)25(3)23(31)29(24(26)27-25)16-19-10-12-28(13-11-19)18(2)30/h4-9,14-15,19H,10-13,16H2,1-3H3,(H2,26,27)
InChIKeyCSINVPQXASMKRE-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.29
Rot. Bonds4

About 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(3-methylphenyl)phenyl]imidazol-4-one

3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(3-methylphenyl)phenyl]imidazol-4-one (PubChem CID 59262451) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(3-methylphenyl)phenyl]imidazol-4-one.

Molecular Properties

Compound Name3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(3-methylphenyl)phenyl]imidazol-4-one
PubChem CID59262451
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(3-methylphenyl)phenyl]imidazol-4-one
SMILESCC(=O)N1CCC(CN2C(=O)C(C)(c3cccc(-c4cccc(C)c4)c3)N=C2N)CC1
InChIInChI=1S/C25H30N4O2/c1-17-6-4-7-20(14-17)21-8-5-9-22(15-21)25(3)23(31)29(24(26)27-25)16-19-10-12-28(13-11-19)18(2)30/h4-9,14-15,19H,10-13,16H2,1-3H3,(H2,26,27)
InChIKeyCSINVPQXASMKRE-UHFFFAOYSA-N
XLogP3.29
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(3-methylphenyl)phenyl]imidazol-4-one?
The IUPAC name of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(3-methylphenyl)phenyl]imidazol-4-one (CID 59262451) is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(3-methylphenyl)phenyl]imidazol-4-one.
What is the SMILES notation for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(3-methylphenyl)phenyl]imidazol-4-one?
The canonical SMILES for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(3-methylphenyl)phenyl]imidazol-4-one is CC(=O)N1CCC(CN2C(=O)C(C)(c3cccc(-c4cccc(C)c4)c3)N=C2N)CC1.
What is the InChIKey of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(3-methylphenyl)phenyl]imidazol-4-one?
The InChIKey is CSINVPQXASMKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-17-6-4-7-20(14-17)21-8-5-9-22(15-21)25(3)23(31)29(24(26)27-25)16-19-10-12-28(13-11-19)18(2)30/h4-9,14-15,19H,10-13,16H2,1-3H3,(H2,26,27).
What are the key properties of 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(3-methylphenyl)phenyl]imidazol-4-one?
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(3-methylphenyl)phenyl]imidazol-4-one has a molecular weight of 418.54 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-methyl-5-[3-(3-methylphenyl)phenyl]imidazol-4-one is sourced from PubChem (CID 59262451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).