1-[(3-methylphenyl)methyl]-4-[3-[(3R)-1-methylpiperidin-3-yl]propanoyl]piperazin-2-one

C21H31N3O2 — CID 95142391

IUPAC1-[(3-methylphenyl)methyl]-4-[3-[(3R)-1-methylpiperidin-3-yl]propanoyl]piperazin-2-one
SMILESCc1cccc(CN2CCN(C(=O)CC[C@H]3CCCN(C)C3)CC2=O)c1
InChIInChI=1S/C21H31N3O2/c1-17-5-3-6-19(13-17)15-23-11-12-24(16-21(23)26)20(25)9-8-18-7-4-10-22(2)14-18/h3,5-6,13,18H,4,7-12,14-16H2,1-2H3/t18-/m1/s1
InChIKeyJCWKWICUKVYVAU-GOSISDBHSA-N
MW357.50 g/mol
LogP2.29
Rot. Bonds5

About 1-[(3-methylphenyl)methyl]-4-[3-[(3R)-1-methylpiperidin-3-yl]propanoyl]piperazin-2-one

1-[(3-methylphenyl)methyl]-4-[3-[(3R)-1-methylpiperidin-3-yl]propanoyl]piperazin-2-one (PubChem CID 95142391) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[(3-methylphenyl)methyl]-4-[3-[(3R)-1-methylpiperidin-3-yl]propanoyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(3-methylphenyl)methyl]-4-[3-[(3R)-1-methylpiperidin-3-yl]propanoyl]piperazin-2-one
PubChem CID95142391
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name1-[(3-methylphenyl)methyl]-4-[3-[(3R)-1-methylpiperidin-3-yl]propanoyl]piperazin-2-one
SMILESCc1cccc(CN2CCN(C(=O)CC[C@H]3CCCN(C)C3)CC2=O)c1
InChIInChI=1S/C21H31N3O2/c1-17-5-3-6-19(13-17)15-23-11-12-24(16-21(23)26)20(25)9-8-18-7-4-10-22(2)14-18/h3,5-6,13,18H,4,7-12,14-16H2,1-2H3/t18-/m1/s1
InChIKeyJCWKWICUKVYVAU-GOSISDBHSA-N
XLogP2.29
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3-methylphenyl)methyl]-4-[3-[(3R)-1-methylpiperidin-3-yl]propanoyl]piperazin-2-one with MolForge

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Related Compounds

(5R)-5-[3-[4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 97118518
4-[(2R)-2-hydroxypropanoyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 95870160
1-[3-(2-chloroethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 63395665
(6R)-6-amino-1-methyl-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one
CID 10658150
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one
CID 72868067
6-hydroxy-4-[(3-methylphenyl)methyl]-3-oxo-1,4-diazepane-1-carboxylic acid
CID 122540010
4-[(1-methyl-6-oxopiperidin-3-yl)methyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 138382775
4-[3-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 133127866
4-[2-(4-chlorophenyl)-2-hydroxyacetyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 70782108
1-[3-(aminomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 55220165
1-[4-(4-methylphenoxy)piperidin-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one
CID 72883560
4-[2-(cyclopropylmethylamino)acetyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one
CID 119803556

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)methyl]-4-[3-[(3R)-1-methylpiperidin-3-yl]propanoyl]piperazin-2-one?
The IUPAC name of 1-[(3-methylphenyl)methyl]-4-[3-[(3R)-1-methylpiperidin-3-yl]propanoyl]piperazin-2-one (CID 95142391) is 1-[(3-methylphenyl)methyl]-4-[3-[(3R)-1-methylpiperidin-3-yl]propanoyl]piperazin-2-one.
What is the SMILES notation for 1-[(3-methylphenyl)methyl]-4-[3-[(3R)-1-methylpiperidin-3-yl]propanoyl]piperazin-2-one?
The canonical SMILES for 1-[(3-methylphenyl)methyl]-4-[3-[(3R)-1-methylpiperidin-3-yl]propanoyl]piperazin-2-one is Cc1cccc(CN2CCN(C(=O)CC[C@H]3CCCN(C)C3)CC2=O)c1.
What is the InChIKey of 1-[(3-methylphenyl)methyl]-4-[3-[(3R)-1-methylpiperidin-3-yl]propanoyl]piperazin-2-one?
The InChIKey is JCWKWICUKVYVAU-GOSISDBHSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-17-5-3-6-19(13-17)15-23-11-12-24(16-21(23)26)20(25)9-8-18-7-4-10-22(2)14-18/h3,5-6,13,18H,4,7-12,14-16H2,1-2H3/t18-/m1/s1.
What are the key properties of 1-[(3-methylphenyl)methyl]-4-[3-[(3R)-1-methylpiperidin-3-yl]propanoyl]piperazin-2-one?
1-[(3-methylphenyl)methyl]-4-[3-[(3R)-1-methylpiperidin-3-yl]propanoyl]piperazin-2-one has a molecular weight of 357.50 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)methyl]-4-[3-[(3R)-1-methylpiperidin-3-yl]propanoyl]piperazin-2-one is sourced from PubChem (CID 95142391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).