4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazine-2,6-dione

C15H15ClN2O3 — CID 77112081

IUPAC4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2O3/c1-15(2)14(21)17-12(19)9-18(15)13(20)8-5-10-3-6-11(16)7-4-10/h3-8H,9H2,1-2H3,(H,17,19,21)
InChIKeyAKUWTJCLGMQHOY-UHFFFAOYSA-N
MW306.75 g/mol
LogP1.62
Rot. Bonds2

About 4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazine-2,6-dione

4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazine-2,6-dione (PubChem CID 77112081) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazine-2,6-dione
PubChem CID77112081
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2O3/c1-15(2)14(21)17-12(19)9-18(15)13(20)8-5-10-3-6-11(16)7-4-10/h3-8H,9H2,1-2H3,(H,17,19,21)
InChIKeyAKUWTJCLGMQHOY-UHFFFAOYSA-N
XLogP1.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one
CID 76995491
4-[3-(4-chlorophenyl)prop-2-enoyl]piperazine-2,6-dione
CID 77111374
4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-oxobut-2-enoic acid
CID 77112084
4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one
CID 77000536
N-(3,5-dichlorophenyl)-2,2-dimethyl-3,5-dioxopiperazine-1-carboxamide
CID 107653959
4-(3-chloro-5-methylbenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 81324047
1-[3-(4-chlorophenyl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid
CID 76982988
4-(5-chlorofuran-2-carbonyl)-3,3-dimethylpiperazine-2,6-dione
CID 66074370
1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-one
CID 54478992
4-[2-(4-chlorophenyl)ethenylsulfonyl]piperazine-2,6-dione
CID 77111427
4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]-3,3-dimethylpiperazine-2,6-dione
CID 66073819
4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione
CID 107989921

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazine-2,6-dione (CID 77112081) is 4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazine-2,6-dione is CC1(C)C(=O)NC(=O)CN1C(=O)C=Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is AKUWTJCLGMQHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-15(2)14(21)17-12(19)9-18(15)13(20)8-5-10-3-6-11(16)7-4-10/h3-8H,9H2,1-2H3,(H,17,19,21).
What are the key properties of 4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazine-2,6-dione?
4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 306.75 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 77112081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).