1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-ylmethyl)-5-(2-methylpropyl)piperazin-2-one

C20H28N4O — CID 67613050

IUPAC1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-ylmethyl)-5-(2-methylpropyl)piperazin-2-one
SMILESCc1cccc(N2CC(CC(C)C)N(Cc3cnc[nH]3)CC2=O)c1C
InChIInChI=1S/C20H28N4O/c1-14(2)8-18-11-24(19-7-5-6-15(3)16(19)4)20(25)12-23(18)10-17-9-21-13-22-17/h5-7,9,13-14,18H,8,10-12H2,1-4H3,(H,21,22)
InChIKeyYLLBHNHJVZONCS-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.29
Rot. Bonds5

About 1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-ylmethyl)-5-(2-methylpropyl)piperazin-2-one

1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-ylmethyl)-5-(2-methylpropyl)piperazin-2-one (PubChem CID 67613050) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-ylmethyl)-5-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-ylmethyl)-5-(2-methylpropyl)piperazin-2-one
PubChem CID67613050
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-ylmethyl)-5-(2-methylpropyl)piperazin-2-one
SMILESCc1cccc(N2CC(CC(C)C)N(Cc3cnc[nH]3)CC2=O)c1C
InChIInChI=1S/C20H28N4O/c1-14(2)8-18-11-24(19-7-5-6-15(3)16(19)4)20(25)12-23(18)10-17-9-21-13-22-17/h5-7,9,13-14,18H,8,10-12H2,1-4H3,(H,21,22)
InChIKeyYLLBHNHJVZONCS-UHFFFAOYSA-N
XLogP3.29
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-ylmethyl)-5-(2-methylpropyl)piperazin-2-one?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-ylmethyl)-5-(2-methylpropyl)piperazin-2-one (CID 67613050) is 1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-ylmethyl)-5-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-ylmethyl)-5-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-ylmethyl)-5-(2-methylpropyl)piperazin-2-one is Cc1cccc(N2CC(CC(C)C)N(Cc3cnc[nH]3)CC2=O)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-ylmethyl)-5-(2-methylpropyl)piperazin-2-one?
The InChIKey is YLLBHNHJVZONCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-14(2)8-18-11-24(19-7-5-6-15(3)16(19)4)20(25)12-23(18)10-17-9-21-13-22-17/h5-7,9,13-14,18H,8,10-12H2,1-4H3,(H,21,22).
What are the key properties of 1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-ylmethyl)-5-(2-methylpropyl)piperazin-2-one?
1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-ylmethyl)-5-(2-methylpropyl)piperazin-2-one has a molecular weight of 340.47 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4-(1H-imidazol-5-ylmethyl)-5-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 67613050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).