4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one

C15H17ClN2O2 — CID 76995491

IUPAC4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN2O2/c1-15(2)14(20)17-9-10-18(15)13(19)8-5-11-3-6-12(16)7-4-11/h3-8H,9-10H2,1-2H3,(H,17,20)
InChIKeySNWKPCNQJRBGKZ-UHFFFAOYSA-N
MW292.77 g/mol
LogP2.09
Rot. Bonds2

About 4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one

4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one (PubChem CID 76995491) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one
PubChem CID76995491
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN2O2/c1-15(2)14(20)17-9-10-18(15)13(19)8-5-11-3-6-12(16)7-4-11/h3-8H,9-10H2,1-2H3,(H,17,20)
InChIKeySNWKPCNQJRBGKZ-UHFFFAOYSA-N
XLogP2.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one
CID 77000536
4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazine-2,6-dione
CID 77112081
4-[(E)-but-2-enoyl]-3,3-dimethylpiperazin-2-one
CID 63606699
4-[3-(4-chlorophenyl)sulfonylpropanoyl]-3,3-dimethylpiperazin-2-one
CID 16863857
4-(3,5-dichlorobenzoyl)-3,3-dimethylpiperazin-2-one
CID 55218363
4-[3-(4-chlorophenyl)prop-2-enoyl]piperazine-2,6-dione
CID 77111374
3,3-dimethyl-4-(2-phenylacetyl)piperazin-2-one
CID 16863839
4-(2-chlorobenzoyl)-3,3-dimethylpiperazin-2-one
CID 63362538
1-[3-(4-chlorophenyl)prop-2-enoyl]-4-methylpiperidine-4-carboxylic acid
CID 76982988
4-[2-(4-hydroxyphenyl)acetyl]-3,3-dimethylpiperazin-2-one
CID 63608438
1-[3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-one
CID 54478992
(E)-3-(4-chlorophenyl)-1-[(2R)-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 82704903

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one (CID 76995491) is 4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1C(=O)C=Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is SNWKPCNQJRBGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-15(2)14(20)17-9-10-18(15)13(19)8-5-11-3-6-12(16)7-4-11/h3-8H,9-10H2,1-2H3,(H,17,20).
What are the key properties of 4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one?
4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 292.77 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)prop-2-enoyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 76995491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).