tert-butyl 4-(5-bromo-4-cyano-2-methylphenyl)-2-methylpiperazine-1-carboxylate

C18H24BrN3O2 — CID 172914604

IUPACtert-butyl 4-(5-bromo-4-cyano-2-methylphenyl)-2-methylpiperazine-1-carboxylate
SMILESCc1cc(C#N)c(Br)cc1N1CCN(C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C18H24BrN3O2/c1-12-8-14(10-20)15(19)9-16(12)21-6-7-22(13(2)11-21)17(23)24-18(3,4)5/h8-9,13H,6-7,11H2,1-5H3
InChIKeyUPSQRDCVQVCORC-UHFFFAOYSA-N
MW394.31 g/mol
LogP4.07
Rot. Bonds1

About tert-butyl 4-(5-bromo-4-cyano-2-methylphenyl)-2-methylpiperazine-1-carboxylate

tert-butyl 4-(5-bromo-4-cyano-2-methylphenyl)-2-methylpiperazine-1-carboxylate (PubChem CID 172914604) has the molecular formula C18H24BrN3O2 and a molecular weight of 394.31 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-4-cyano-2-methylphenyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-4-cyano-2-methylphenyl)-2-methylpiperazine-1-carboxylate
PubChem CID172914604
Molecular FormulaC18H24BrN3O2
Molecular Weight394.31 g/mol
Exact Mass393.11
IUPAC Nametert-butyl 4-(5-bromo-4-cyano-2-methylphenyl)-2-methylpiperazine-1-carboxylate
SMILESCc1cc(C#N)c(Br)cc1N1CCN(C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C18H24BrN3O2/c1-12-8-14(10-20)15(19)9-16(12)21-6-7-22(13(2)11-21)17(23)24-18(3,4)5/h8-9,13H,6-7,11H2,1-5H3
InChIKeyUPSQRDCVQVCORC-UHFFFAOYSA-N
XLogP4.07
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-4-(4-bromo-2,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 178100462
tert-butyl (2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carboxylate
CID 134515533
tert-butyl 4-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]-2-methylpiperazine-1-carboxylate
CID 175714263
tert-butyl (2R)-4-(4-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 97176975
tert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
CID 118485094
tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 134498190
tert-butyl N-[3-[4-bromo-2-[(2R)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-5-methylphenyl]propyl]carbamate
CID 134513708
tert-butyl 4-(6-chloro-3-cyanoquinolin-4-yl)-2-methylpiperazine-1-carboxylate
CID 134264340
tert-butyl 4-[2-(hydroxymethyl)-4-nitrophenyl]-2-methylpiperazine-1-carboxylate
CID 118164424
tert-butyl (2R)-4-(6-chloro-2-methylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499251
tert-butyl (2S)-4-(6-amino-5-methyl-3-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 168888213
tert-butyl 4-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 73016609

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-4-cyano-2-methylphenyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-bromo-4-cyano-2-methylphenyl)-2-methylpiperazine-1-carboxylate (CID 172914604) is tert-butyl 4-(5-bromo-4-cyano-2-methylphenyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-bromo-4-cyano-2-methylphenyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-bromo-4-cyano-2-methylphenyl)-2-methylpiperazine-1-carboxylate is Cc1cc(C#N)c(Br)cc1N1CCN(C(=O)OC(C)(C)C)C(C)C1.
What is the InChIKey of tert-butyl 4-(5-bromo-4-cyano-2-methylphenyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is UPSQRDCVQVCORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O2/c1-12-8-14(10-20)15(19)9-16(12)21-6-7-22(13(2)11-21)17(23)24-18(3,4)5/h8-9,13H,6-7,11H2,1-5H3.
What are the key properties of tert-butyl 4-(5-bromo-4-cyano-2-methylphenyl)-2-methylpiperazine-1-carboxylate?
tert-butyl 4-(5-bromo-4-cyano-2-methylphenyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 394.31 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-4-cyano-2-methylphenyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 172914604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).