(2,4-dimethylphenyl)methyl 4-(2-oxoethyl)piperazine-1-carboxylate

C16H22N2O3 — CID 91559265

IUPAC(2,4-dimethylphenyl)methyl 4-(2-oxoethyl)piperazine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CCN(CC=O)CC2)c(C)c1
InChIInChI=1S/C16H22N2O3/c1-13-3-4-15(14(2)11-13)12-21-16(20)18-7-5-17(6-8-18)9-10-19/h3-4,10-11H,5-9,12H2,1-2H3
InChIKeyLCYRNFIYXYZJKR-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.76
Rot. Bonds4

About (2,4-dimethylphenyl)methyl 4-(2-oxoethyl)piperazine-1-carboxylate

(2,4-dimethylphenyl)methyl 4-(2-oxoethyl)piperazine-1-carboxylate (PubChem CID 91559265) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (2,4-dimethylphenyl)methyl 4-(2-oxoethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name(2,4-dimethylphenyl)methyl 4-(2-oxoethyl)piperazine-1-carboxylate
PubChem CID91559265
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(2,4-dimethylphenyl)methyl 4-(2-oxoethyl)piperazine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CCN(CC=O)CC2)c(C)c1
InChIInChI=1S/C16H22N2O3/c1-13-3-4-15(14(2)11-13)12-21-16(20)18-7-5-17(6-8-18)9-10-19/h3-4,10-11H,5-9,12H2,1-2H3
InChIKeyLCYRNFIYXYZJKR-UHFFFAOYSA-N
XLogP1.76
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)methyl 4-(2-oxoethyl)piperazine-1-carboxylate?
The IUPAC name of (2,4-dimethylphenyl)methyl 4-(2-oxoethyl)piperazine-1-carboxylate (CID 91559265) is (2,4-dimethylphenyl)methyl 4-(2-oxoethyl)piperazine-1-carboxylate.
What is the SMILES notation for (2,4-dimethylphenyl)methyl 4-(2-oxoethyl)piperazine-1-carboxylate?
The canonical SMILES for (2,4-dimethylphenyl)methyl 4-(2-oxoethyl)piperazine-1-carboxylate is Cc1ccc(COC(=O)N2CCN(CC=O)CC2)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl)methyl 4-(2-oxoethyl)piperazine-1-carboxylate?
The InChIKey is LCYRNFIYXYZJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-13-3-4-15(14(2)11-13)12-21-16(20)18-7-5-17(6-8-18)9-10-19/h3-4,10-11H,5-9,12H2,1-2H3.
What are the key properties of (2,4-dimethylphenyl)methyl 4-(2-oxoethyl)piperazine-1-carboxylate?
(2,4-dimethylphenyl)methyl 4-(2-oxoethyl)piperazine-1-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)methyl 4-(2-oxoethyl)piperazine-1-carboxylate is sourced from PubChem (CID 91559265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).