(2,4,6-trimethylphenyl)methyl 4-formylpiperazine-1-carboxylate

C16H22N2O3 — CID 87851965

IUPAC(2,4,6-trimethylphenyl)methyl 4-formylpiperazine-1-carboxylate
SMILESCc1cc(C)c(COC(=O)N2CCN(C=O)CC2)c(C)c1
InChIInChI=1S/C16H22N2O3/c1-12-8-13(2)15(14(3)9-12)10-21-16(20)18-6-4-17(11-19)5-7-18/h8-9,11H,4-7,10H2,1-3H3
InChIKeyPKMPVQJHTIKAOF-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.02
Rot. Bonds3

About (2,4,6-trimethylphenyl)methyl 4-formylpiperazine-1-carboxylate

(2,4,6-trimethylphenyl)methyl 4-formylpiperazine-1-carboxylate (PubChem CID 87851965) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl)methyl 4-formylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl)methyl 4-formylpiperazine-1-carboxylate
PubChem CID87851965
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name(2,4,6-trimethylphenyl)methyl 4-formylpiperazine-1-carboxylate
SMILESCc1cc(C)c(COC(=O)N2CCN(C=O)CC2)c(C)c1
InChIInChI=1S/C16H22N2O3/c1-12-8-13(2)15(14(3)9-12)10-21-16(20)18-6-4-17(11-19)5-7-18/h8-9,11H,4-7,10H2,1-3H3
InChIKeyPKMPVQJHTIKAOF-UHFFFAOYSA-N
XLogP2.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl)methyl 4-formylpiperazine-1-carboxylate?
The IUPAC name of (2,4,6-trimethylphenyl)methyl 4-formylpiperazine-1-carboxylate (CID 87851965) is (2,4,6-trimethylphenyl)methyl 4-formylpiperazine-1-carboxylate.
What is the SMILES notation for (2,4,6-trimethylphenyl)methyl 4-formylpiperazine-1-carboxylate?
The canonical SMILES for (2,4,6-trimethylphenyl)methyl 4-formylpiperazine-1-carboxylate is Cc1cc(C)c(COC(=O)N2CCN(C=O)CC2)c(C)c1.
What is the InChIKey of (2,4,6-trimethylphenyl)methyl 4-formylpiperazine-1-carboxylate?
The InChIKey is PKMPVQJHTIKAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12-8-13(2)15(14(3)9-12)10-21-16(20)18-6-4-17(11-19)5-7-18/h8-9,11H,4-7,10H2,1-3H3.
What are the key properties of (2,4,6-trimethylphenyl)methyl 4-formylpiperazine-1-carboxylate?
(2,4,6-trimethylphenyl)methyl 4-formylpiperazine-1-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl)methyl 4-formylpiperazine-1-carboxylate is sourced from PubChem (CID 87851965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).