phenyl 4-[2-(3,4-dimethylphenyl)-2-oxoethyl]piperazine-1-carboxylate

C21H24N2O3 — CID 110366545

IUPACphenyl 4-[2-(3,4-dimethylphenyl)-2-oxoethyl]piperazine-1-carboxylate
SMILESCc1ccc(C(=O)CN2CCN(C(=O)Oc3ccccc3)CC2)cc1C
InChIInChI=1S/C21H24N2O3/c1-16-8-9-18(14-17(16)2)20(24)15-22-10-12-23(13-11-22)21(25)26-19-6-4-3-5-7-19/h3-9,14H,10-13,15H2,1-2H3
InChIKeyKTIDNRLRHSTKDG-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.30
Rot. Bonds4

About phenyl 4-[2-(3,4-dimethylphenyl)-2-oxoethyl]piperazine-1-carboxylate

phenyl 4-[2-(3,4-dimethylphenyl)-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 110366545) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is phenyl 4-[2-(3,4-dimethylphenyl)-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-[2-(3,4-dimethylphenyl)-2-oxoethyl]piperazine-1-carboxylate
PubChem CID110366545
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Namephenyl 4-[2-(3,4-dimethylphenyl)-2-oxoethyl]piperazine-1-carboxylate
SMILESCc1ccc(C(=O)CN2CCN(C(=O)Oc3ccccc3)CC2)cc1C
InChIInChI=1S/C21H24N2O3/c1-16-8-9-18(14-17(16)2)20(24)15-22-10-12-23(13-11-22)21(25)26-19-6-4-3-5-7-19/h3-9,14H,10-13,15H2,1-2H3
InChIKeyKTIDNRLRHSTKDG-UHFFFAOYSA-N
XLogP3.30
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl 4-[2-(4-methylphenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 110366380
phenyl 4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1-carboxylate
CID 110658683
1-[4-[2-(3,4-dimethylphenyl)-2-oxoethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 110366529
benzyl 4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 110366473
ethyl 4-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 110368813
1-(4-methylphenyl)-2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanone
CID 110366355
phenyl 4-propanoylpiperazine-1-carboxylate
CID 46228295
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]ethanone
CID 110368754
phenyl 4-(4-aminobutyl)piperazine-1-carboxylate
CID 43252406
2-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 82052175
1-(3,4-dimethylphenyl)-2-(3,4-dimethylpiperazin-1-yl)ethanone
CID 63610782
2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-phenylethanone
CID 110366218

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[2-(3,4-dimethylphenyl)-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of phenyl 4-[2-(3,4-dimethylphenyl)-2-oxoethyl]piperazine-1-carboxylate (CID 110366545) is phenyl 4-[2-(3,4-dimethylphenyl)-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for phenyl 4-[2-(3,4-dimethylphenyl)-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for phenyl 4-[2-(3,4-dimethylphenyl)-2-oxoethyl]piperazine-1-carboxylate is Cc1ccc(C(=O)CN2CCN(C(=O)Oc3ccccc3)CC2)cc1C.
What is the InChIKey of phenyl 4-[2-(3,4-dimethylphenyl)-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is KTIDNRLRHSTKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-16-8-9-18(14-17(16)2)20(24)15-22-10-12-23(13-11-22)21(25)26-19-6-4-3-5-7-19/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of phenyl 4-[2-(3,4-dimethylphenyl)-2-oxoethyl]piperazine-1-carboxylate?
phenyl 4-[2-(3,4-dimethylphenyl)-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[2-(3,4-dimethylphenyl)-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 110366545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).