1,3,3-trimethyl-4-[3-(2-methylanilino)propanoyl]piperazin-2-one

C17H25N3O2 — CID 136513983

IUPAC1,3,3-trimethyl-4-[3-(2-methylanilino)propanoyl]piperazin-2-one
SMILESCc1ccccc1NCCC(=O)N1CCN(C)C(=O)C1(C)C
InChIInChI=1S/C17H25N3O2/c1-13-7-5-6-8-14(13)18-10-9-15(21)20-12-11-19(4)16(22)17(20,2)3/h5-8,18H,9-12H2,1-4H3
InChIKeyJMYDTMAYZHZZRE-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.88
Rot. Bonds4

About 1,3,3-trimethyl-4-[3-(2-methylanilino)propanoyl]piperazin-2-one

1,3,3-trimethyl-4-[3-(2-methylanilino)propanoyl]piperazin-2-one (PubChem CID 136513983) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1,3,3-trimethyl-4-[3-(2-methylanilino)propanoyl]piperazin-2-one.

Molecular Properties

Compound Name1,3,3-trimethyl-4-[3-(2-methylanilino)propanoyl]piperazin-2-one
PubChem CID136513983
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name1,3,3-trimethyl-4-[3-(2-methylanilino)propanoyl]piperazin-2-one
SMILESCc1ccccc1NCCC(=O)N1CCN(C)C(=O)C1(C)C
InChIInChI=1S/C17H25N3O2/c1-13-7-5-6-8-14(13)18-10-9-15(21)20-12-11-19(4)16(22)17(20,2)3/h5-8,18H,9-12H2,1-4H3
InChIKeyJMYDTMAYZHZZRE-UHFFFAOYSA-N
XLogP1.88
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-hydroxyazetidin-1-yl)-3-(2-methylanilino)propan-1-one
CID 154737556
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2-methylanilino)propan-1-one;dihydrochloride
CID 120818166
1-[3-(2-methylanilino)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356114
methyl 3-(2-methylanilino)propanoate
CID 12805940
1-[3-(methylamino)piperidin-1-yl]-3-(2-methylanilino)propan-1-one;dihydrochloride
CID 119489264
3-(2,3-dimethylanilino)-1-piperidin-1-ylpropan-1-one
CID 109013836
6-methyl-1-[3-(2-methylanilino)propanoyl]piperidine-3-carboxylic acid
CID 122113359
3-methyl-1-[2-(2-methylanilino)ethyl]pyridin-2-one
CID 63172575
N,N-diethyl-3-(2-methylanilino)propanamide
CID 109030597
1-ethyl-3-[2-(2-methylanilino)ethyl]imidazol-2-one
CID 80582374
N-(1-adamantyl)-3-(2-methylanilino)propanamide
CID 37248010
2-hydroxy-2-methyl-3-(2-methylanilino)propanoic acid
CID 104643822

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-4-[3-(2-methylanilino)propanoyl]piperazin-2-one?
The IUPAC name of 1,3,3-trimethyl-4-[3-(2-methylanilino)propanoyl]piperazin-2-one (CID 136513983) is 1,3,3-trimethyl-4-[3-(2-methylanilino)propanoyl]piperazin-2-one.
What is the SMILES notation for 1,3,3-trimethyl-4-[3-(2-methylanilino)propanoyl]piperazin-2-one?
The canonical SMILES for 1,3,3-trimethyl-4-[3-(2-methylanilino)propanoyl]piperazin-2-one is Cc1ccccc1NCCC(=O)N1CCN(C)C(=O)C1(C)C.
What is the InChIKey of 1,3,3-trimethyl-4-[3-(2-methylanilino)propanoyl]piperazin-2-one?
The InChIKey is JMYDTMAYZHZZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-13-7-5-6-8-14(13)18-10-9-15(21)20-12-11-19(4)16(22)17(20,2)3/h5-8,18H,9-12H2,1-4H3.
What are the key properties of 1,3,3-trimethyl-4-[3-(2-methylanilino)propanoyl]piperazin-2-one?
1,3,3-trimethyl-4-[3-(2-methylanilino)propanoyl]piperazin-2-one has a molecular weight of 303.41 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-4-[3-(2-methylanilino)propanoyl]piperazin-2-one is sourced from PubChem (CID 136513983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).