tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane

C18H29ClN2O2 — CID 143766632

IUPACtert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
SMILESCC.Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1Cl
InChIInChI=1S/C16H23ClN2O2.C2H6/c1-12-11-13(5-6-14(12)17)18-7-9-19(10-8-18)15(20)21-16(2,3)4;1-2/h5-6,11H,7-10H2,1-4H3;1-2H3
InChIKeyRFVWYSHAZAHEFQ-UHFFFAOYSA-N
MW340.90 g/mol
LogP4.73
Rot. Bonds1

About tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane

tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane (PubChem CID 143766632) has the molecular formula C18H29ClN2O2 and a molecular weight of 340.90 g/mol. Its IUPAC name is tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
PubChem CID143766632
Molecular FormulaC18H29ClN2O2
Molecular Weight340.90 g/mol
Exact Mass340.19
IUPAC Nametert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
SMILESCC.Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1Cl
InChIInChI=1S/C16H23ClN2O2.C2H6/c1-12-11-13(5-6-14(12)17)18-7-9-19(10-8-18)15(20)21-16(2,3)4;1-2/h5-6,11H,7-10H2,1-4H3;1-2H3
InChIKeyRFVWYSHAZAHEFQ-UHFFFAOYSA-N
XLogP4.73
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.90
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(4-ethenyl-3-methylphenyl)piperazine-1-carboxylate
CID 144819263
tert-butyl 4-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-chlorophenyl]piperazine-1-carboxylate
CID 86725400
tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate
CID 69363112
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 123559362
4-bromo-2-methylphenol;tert-butyl 4-(4-hydroxy-3-methylphenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 159471683
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
CID 57439881
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate
CID 59706451
tert-butyl 4-(4-amino-2,6-dichlorophenyl)piperazine-1-carboxylate
CID 18007686

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane (CID 143766632) is tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane is CC.Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1Cl.
What is the InChIKey of tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane?
The InChIKey is RFVWYSHAZAHEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2.C2H6/c1-12-11-13(5-6-14(12)17)18-7-9-19(10-8-18)15(20)21-16(2,3)4;1-2/h5-6,11H,7-10H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane?
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane has a molecular weight of 340.90 g/mol, XLogP of 4.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane is sourced from PubChem (CID 143766632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).