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

C17H26N2O2 — CID 59853726

IUPACtert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
SMILESCc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2C)cc1
InChIInChI=1S/C17H26N2O2/c1-13-6-8-15(9-7-13)19-11-10-18(12-14(19)2)16(20)21-17(3,4)5/h6-9,14H,10-12H2,1-5H3
InChIKeyPOKDEARVCJSZJY-UHFFFAOYSA-N
MW290.41 g/mol
LogP3.44
Rot. Bonds1

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

tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate (PubChem CID 59853726) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
PubChem CID59853726
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Nametert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
SMILESCc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2C)cc1
InChIInChI=1S/C17H26N2O2/c1-13-6-8-15(9-7-13)19-11-10-18(12-14(19)2)16(20)21-17(3,4)5/h6-9,14H,10-12H2,1-5H3
InChIKeyPOKDEARVCJSZJY-UHFFFAOYSA-N
XLogP3.44
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.44
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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Related Compounds

tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057
tert-butyl 3-methyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59793643
tert-butyl (3S)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate
CID 124559663
tert-butyl (3S,5R)-3,5-dimethyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 175627860
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 154726838
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804
5-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 131366316
tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 156760411
tert-butyl (3R)-3-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazine-1-carboxylate
CID 86640183
methoxy-[5-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]-oxoazanium
CID 156735964

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate (CID 59853726) is tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate is Cc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2C)cc1.
What is the InChIKey of tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate?
The InChIKey is POKDEARVCJSZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13-6-8-15(9-7-13)19-11-10-18(12-14(19)2)16(20)21-17(3,4)5/h6-9,14H,10-12H2,1-5H3.
What are the key properties of tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate?
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate has a molecular weight of 290.41 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 59853726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).