N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]acetamide

C18H27N3O2 — CID 43034873

IUPACN-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]acetamide
SMILESCC(=O)NC(C(=O)N1CCN(c2cccc(C)c2)CC1)C(C)C
InChIInChI=1S/C18H27N3O2/c1-13(2)17(19-15(4)22)18(23)21-10-8-20(9-11-21)16-7-5-6-14(3)12-16/h5-7,12-13,17H,8-11H2,1-4H3,(H,19,22)
InChIKeyRBLJEHGOSZARBY-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.80
Rot. Bonds4

About N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]acetamide

N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]acetamide (PubChem CID 43034873) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]acetamide
PubChem CID43034873
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC NameN-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]acetamide
SMILESCC(=O)NC(C(=O)N1CCN(c2cccc(C)c2)CC1)C(C)C
InChIInChI=1S/C18H27N3O2/c1-13(2)17(19-15(4)22)18(23)21-10-8-20(9-11-21)16-7-5-6-14(3)12-16/h5-7,12-13,17H,8-11H2,1-4H3,(H,19,22)
InChIKeyRBLJEHGOSZARBY-UHFFFAOYSA-N
XLogP1.80
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one
CID 24695341
2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 24697448
2-ethoxy-N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide
CID 24644906
4-methyl-N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-2-yl]benzamide
CID 74292426
3-amino-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119837563
1-(4-acetylpiperazin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508453
(2S)-2-(4-methoxyphenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 41479279
[(2S)-3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-2-yl]urea
CID 51968388
(2R)-2-(4-tert-butylphenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 27041686
(2S)-2-(4-fluorophenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 27041580
(2S)-2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119837587
4-(3-methylphenyl)piperazine-1-carbohydrazide
CID 43163880

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]acetamide?
The IUPAC name of N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]acetamide (CID 43034873) is N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]acetamide.
What is the SMILES notation for N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]acetamide?
The canonical SMILES for N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]acetamide is CC(=O)NC(C(=O)N1CCN(c2cccc(C)c2)CC1)C(C)C.
What is the InChIKey of N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]acetamide?
The InChIKey is RBLJEHGOSZARBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-13(2)17(19-15(4)22)18(23)21-10-8-20(9-11-21)16-7-5-6-14(3)12-16/h5-7,12-13,17H,8-11H2,1-4H3,(H,19,22).
What are the key properties of N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]acetamide?
N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]acetamide has a molecular weight of 317.43 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 43034873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).