4-[3-(3-chloro-4-methylphenyl)propanoyl]-3-ethylpiperazin-2-one

C16H21ClN2O2 — CID 63601524

IUPAC4-[3-(3-chloro-4-methylphenyl)propanoyl]-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1C(=O)CCc1ccc(C)c(Cl)c1
InChIInChI=1S/C16H21ClN2O2/c1-3-14-16(21)18-8-9-19(14)15(20)7-6-12-5-4-11(2)13(17)10-12/h4-5,10,14H,3,6-9H2,1-2H3,(H,18,21)
InChIKeyKKJVVTBWKMFBOQ-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.32
Rot. Bonds4

About 4-[3-(3-chloro-4-methylphenyl)propanoyl]-3-ethylpiperazin-2-one

4-[3-(3-chloro-4-methylphenyl)propanoyl]-3-ethylpiperazin-2-one (PubChem CID 63601524) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 4-[3-(3-chloro-4-methylphenyl)propanoyl]-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-(3-chloro-4-methylphenyl)propanoyl]-3-ethylpiperazin-2-one
PubChem CID63601524
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name4-[3-(3-chloro-4-methylphenyl)propanoyl]-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1C(=O)CCc1ccc(C)c(Cl)c1
InChIInChI=1S/C16H21ClN2O2/c1-3-14-16(21)18-8-9-19(14)15(20)7-6-12-5-4-11(2)13(17)10-12/h4-5,10,14H,3,6-9H2,1-2H3,(H,18,21)
InChIKeyKKJVVTBWKMFBOQ-UHFFFAOYSA-N
XLogP2.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropyl]benzoic acid
CID 119184179
4-[2-(2,6-dichlorophenyl)acetyl]-3-ethylpiperazin-2-one
CID 63602232
(3S)-4-[3-(3-ethoxyphenyl)propanoyl]-3-ethyl-1,4-diazepan-2-one
CID 136587028
4-[2-(2-bromo-4-chlorophenoxy)acetyl]-3-ethylpiperazin-2-one
CID 63600667
3-ethyl-4-[2-(2-methylphenyl)acetyl]piperazin-2-one
CID 63601493
4-[3-(3-chloro-4-methylphenyl)propanoyl]-1,4-diazepan-2-one
CID 62897024
4-[3-(cyclopropylamino)propanoyl]-3-ethylpiperazin-2-one
CID 63600881
3-(3-chloro-4-methylphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 66261683
4-[2-(4-chlorophenyl)sulfanylacetyl]-3-ethylpiperazin-2-one
CID 63601860
4-(2-chloro-5-sulfanylbenzoyl)-3-ethylpiperazin-2-one
CID 107029813
3-ethyl-4-(3-methylsulfonylpropanoyl)piperazin-2-one
CID 63600127
(3R)-3-ethyl-4-(3-iodo-4-methylbenzoyl)piperazin-2-one
CID 1382904

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-4-methylphenyl)propanoyl]-3-ethylpiperazin-2-one?
The IUPAC name of 4-[3-(3-chloro-4-methylphenyl)propanoyl]-3-ethylpiperazin-2-one (CID 63601524) is 4-[3-(3-chloro-4-methylphenyl)propanoyl]-3-ethylpiperazin-2-one.
What is the SMILES notation for 4-[3-(3-chloro-4-methylphenyl)propanoyl]-3-ethylpiperazin-2-one?
The canonical SMILES for 4-[3-(3-chloro-4-methylphenyl)propanoyl]-3-ethylpiperazin-2-one is CCC1C(=O)NCCN1C(=O)CCc1ccc(C)c(Cl)c1.
What is the InChIKey of 4-[3-(3-chloro-4-methylphenyl)propanoyl]-3-ethylpiperazin-2-one?
The InChIKey is KKJVVTBWKMFBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-3-14-16(21)18-8-9-19(14)15(20)7-6-12-5-4-11(2)13(17)10-12/h4-5,10,14H,3,6-9H2,1-2H3,(H,18,21).
What are the key properties of 4-[3-(3-chloro-4-methylphenyl)propanoyl]-3-ethylpiperazin-2-one?
4-[3-(3-chloro-4-methylphenyl)propanoyl]-3-ethylpiperazin-2-one has a molecular weight of 308.81 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chloro-4-methylphenyl)propanoyl]-3-ethylpiperazin-2-one is sourced from PubChem (CID 63601524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).