tert-butyl N-[1-(4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate

C18H29N3O3 — CID 76792948

IUPACtert-butyl N-[1-(4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate
SMILESCN1CCN(CC(NC(=O)OC(C)(C)C)c2ccc(O)cc2)CC1
InChIInChI=1S/C18H29N3O3/c1-18(2,3)24-17(23)19-16(14-5-7-15(22)8-6-14)13-21-11-9-20(4)10-12-21/h5-8,16,22H,9-13H2,1-4H3,(H,19,23)
InChIKeySSBOHVNRIYJPPP-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.21
Rot. Bonds4

About tert-butyl N-[1-(4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate

tert-butyl N-[1-(4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate (PubChem CID 76792948) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is tert-butyl N-[1-(4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate
PubChem CID76792948
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Nametert-butyl N-[1-(4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate
SMILESCN1CCN(CC(NC(=O)OC(C)(C)C)c2ccc(O)cc2)CC1
InChIInChI=1S/C18H29N3O3/c1-18(2,3)24-17(23)19-16(14-5-7-15(22)8-6-14)13-21-11-9-20(4)10-12-21/h5-8,16,22H,9-13H2,1-4H3,(H,19,23)
InChIKeySSBOHVNRIYJPPP-UHFFFAOYSA-N
XLogP2.21
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate (CID 76792948) is tert-butyl N-[1-(4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate is CN1CCN(CC(NC(=O)OC(C)(C)C)c2ccc(O)cc2)CC1.
What is the InChIKey of tert-butyl N-[1-(4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate?
The InChIKey is SSBOHVNRIYJPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-18(2,3)24-17(23)19-16(14-5-7-15(22)8-6-14)13-21-11-9-20(4)10-12-21/h5-8,16,22H,9-13H2,1-4H3,(H,19,23).
What are the key properties of tert-butyl N-[1-(4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate?
tert-butyl N-[1-(4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate has a molecular weight of 335.45 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]carbamate is sourced from PubChem (CID 76792948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).