methyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate

C14H20N2O2 — CID 2970657

IUPACmethyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(C)cc2)C(C)C1
InChIInChI=1S/C14H20N2O2/c1-11-4-6-13(7-5-11)16-9-8-15(10-12(16)2)14(17)18-3/h4-7,12H,8-10H2,1-3H3
InChIKeyOESCCFKZZNSVKQ-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.27
Rot. Bonds1

About methyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate

methyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate (PubChem CID 2970657) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is methyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
PubChem CID2970657
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Namemethyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccc(C)cc2)C(C)C1
InChIInChI=1S/C14H20N2O2/c1-11-4-6-13(7-5-11)16-9-8-15(10-12(16)2)14(17)18-3/h4-7,12H,8-10H2,1-3H3
InChIKeyOESCCFKZZNSVKQ-UHFFFAOYSA-N
XLogP2.27
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate?
The IUPAC name of methyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate (CID 2970657) is methyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate is COC(=O)N1CCN(c2ccc(C)cc2)C(C)C1.
What is the InChIKey of methyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate?
The InChIKey is OESCCFKZZNSVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11-4-6-13(7-5-11)16-9-8-15(10-12(16)2)14(17)18-3/h4-7,12H,8-10H2,1-3H3.
What are the key properties of methyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate?
methyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate has a molecular weight of 248.33 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 2970657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).