tert-butyl N-[5-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]carbamate

C20H33N3O2 — CID 66692224

IUPACtert-butyl N-[5-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]carbamate
SMILESCc1ccc(N2CCN(C(C)(C)C)CC2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C20H33N3O2/c1-15-8-9-16(14-17(15)21-18(24)25-20(5,6)7)22-10-12-23(13-11-22)19(2,3)4/h8-9,14H,10-13H2,1-7H3,(H,21,24)
InChIKeyMIXWGNYZWAQFLC-UHFFFAOYSA-N
MW347.50 g/mol
LogP4.26
Rot. Bonds2

About tert-butyl N-[5-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]carbamate

tert-butyl N-[5-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]carbamate (PubChem CID 66692224) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is tert-butyl N-[5-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]carbamate
PubChem CID66692224
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Nametert-butyl N-[5-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]carbamate
SMILESCc1ccc(N2CCN(C(C)(C)C)CC2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C20H33N3O2/c1-15-8-9-16(14-17(15)21-18(24)25-20(5,6)7)22-10-12-23(13-11-22)19(2,3)4/h8-9,14H,10-13H2,1-7H3,(H,21,24)
InChIKeyMIXWGNYZWAQFLC-UHFFFAOYSA-N
XLogP4.26
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
tert-butyl N-(2-amino-5-pyrrolidin-1-ylphenyl)carbamate
CID 146281522
4-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylic acid
CID 174687269
tert-butyl N-(5-amino-2-methylphenyl)carbamate
CID 10799065
4-(4-tert-butylpiperazin-1-yl)-2-methylphenol
CID 164764153
tert-butyl N-[5-(1-aminocyclobutyl)-2-methylphenyl]carbamate
CID 117112937
tert-butyl N-[5-(1-aminocyclopentyl)-2-methylphenyl]carbamate
CID 117112807
tert-butyl N-[2-[[5-(4-tert-butylpiperazin-1-yl)pyridine-2-carbonyl]amino]-4-(furan-3-yl)phenyl]carbamate
CID 172805227
tert-butyl N-(4-hydroxy-2,5-dimethylphenyl)carbamate
CID 10609921
tert-butyl N-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]carbamate
CID 112984524
tert-butyl N-(5-ethoxy-2-methylphenyl)carbamate
CID 69096726
tert-butyl N-[2-amino-5-(4-piperidin-1-ylpiperidin-1-yl)phenyl]carbamate
CID 146281625

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]carbamate?
The IUPAC name of tert-butyl N-[5-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]carbamate (CID 66692224) is tert-butyl N-[5-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]carbamate is Cc1ccc(N2CCN(C(C)(C)C)CC2)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]carbamate?
The InChIKey is MIXWGNYZWAQFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-15-8-9-16(14-17(15)21-18(24)25-20(5,6)7)22-10-12-23(13-11-22)19(2,3)4/h8-9,14H,10-13H2,1-7H3,(H,21,24).
What are the key properties of tert-butyl N-[5-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]carbamate?
tert-butyl N-[5-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]carbamate has a molecular weight of 347.50 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(4-tert-butylpiperazin-1-yl)-2-methylphenyl]carbamate is sourced from PubChem (CID 66692224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).