1-[(3-methylphenyl)methyl]-4-[(2S)-2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazin-2-one

C21H28N4O2 — CID 97195772

IUPAC1-[(3-methylphenyl)methyl]-4-[(2S)-2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazin-2-one
SMILESCc1cccc(CN2CCN(C(=O)[C@H](C)n3ccnc3C(C)C)CC2=O)c1
InChIInChI=1S/C21H28N4O2/c1-15(2)20-22-8-9-25(20)17(4)21(27)24-11-10-23(19(26)14-24)13-18-7-5-6-16(3)12-18/h5-9,12,15,17H,10-11,13-14H2,1-4H3/t17-/m0/s1
InChIKeyAUNCVHORRKPAAG-KRWDZBQOSA-N
MW368.48 g/mol
LogP2.75
Rot. Bonds5

About 1-[(3-methylphenyl)methyl]-4-[(2S)-2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazin-2-one

1-[(3-methylphenyl)methyl]-4-[(2S)-2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazin-2-one (PubChem CID 97195772) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-4-[(2S)-2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-4-[(2S)-2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazin-2-one
PubChem CID97195772
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-[(3-methylphenyl)methyl]-4-[(2S)-2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazin-2-one
SMILESCc1cccc(CN2CCN(C(=O)[C@H](C)n3ccnc3C(C)C)CC2=O)c1
InChIInChI=1S/C21H28N4O2/c1-15(2)20-22-8-9-25(20)17(4)21(27)24-11-10-23(19(26)14-24)13-18-7-5-6-16(3)12-18/h5-9,12,15,17H,10-11,13-14H2,1-4H3/t17-/m0/s1
InChIKeyAUNCVHORRKPAAG-KRWDZBQOSA-N
XLogP2.75
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2R)-2-hydroxypropanoyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 95870160
4-[2-(4-chlorophenyl)-2-hydroxyacetyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 70782108
1-[(3,5-dimethylphenyl)methyl]-4-[(2S)-2-(4-methylpyrazol-1-yl)propanoyl]piperazin-2-one
CID 96576364
2-(3-methylphenyl)-1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 90561106
1-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-2-(2-propan-2-ylimidazol-1-yl)propan-1-one
CID 70742561
4-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 70781755
2-(2-propan-2-ylimidazol-1-yl)-1-[4-(2-pyridin-4-ylacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 137338463
1-[(3-fluorophenyl)methyl]-4-(2-hydroxy-4-methylpentanoyl)piperazin-2-one
CID 70710923
1-[(3-methylphenyl)methyl]-4-(2-pyrazol-1-ylethyl)piperazin-2-one
CID 171328542
4-(5,6-dimethylpyrimidin-4-yl)-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 171324156
(2S)-2-(2-propan-2-ylimidazol-1-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one
CID 97210714
4-[2-amino-2-(4-methylphenyl)acetyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one;hydrochloride
CID 120668862

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]-4-[(2S)-2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazin-2-one?
The IUPAC name of 1-[(3-methylphenyl)methyl]-4-[(2S)-2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazin-2-one (CID 97195772) is 1-[(3-methylphenyl)methyl]-4-[(2S)-2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazin-2-one.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-4-[(2S)-2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazin-2-one?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-4-[(2S)-2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazin-2-one is Cc1cccc(CN2CCN(C(=O)[C@H](C)n3ccnc3C(C)C)CC2=O)c1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-4-[(2S)-2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazin-2-one?
The InChIKey is AUNCVHORRKPAAG-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-15(2)20-22-8-9-25(20)17(4)21(27)24-11-10-23(19(26)14-24)13-18-7-5-6-16(3)12-18/h5-9,12,15,17H,10-11,13-14H2,1-4H3/t17-/m0/s1.
What are the key properties of 1-[(3-methylphenyl)methyl]-4-[(2S)-2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazin-2-one?
1-[(3-methylphenyl)methyl]-4-[(2S)-2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazin-2-one has a molecular weight of 368.48 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-4-[(2S)-2-(2-propan-2-ylimidazol-1-yl)propanoyl]piperazin-2-one is sourced from PubChem (CID 97195772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).