tert-butyl N-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate

C18H29N3O2 — CID 176742069

IUPACtert-butyl N-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate
SMILESCN(CCN1CCN(c2ccccc2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H29N3O2/c1-18(2,3)23-17(22)19(4)10-11-20-12-14-21(15-13-20)16-8-6-5-7-9-16/h5-9H,10-15H2,1-4H3
InChIKeyBXKUFEWQTHPMDB-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.68
Rot. Bonds4

About tert-butyl N-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate

tert-butyl N-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate (PubChem CID 176742069) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate
PubChem CID176742069
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Nametert-butyl N-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate
SMILESCN(CCN1CCN(c2ccccc2)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H29N3O2/c1-18(2,3)23-17(22)19(4)10-11-20-12-14-21(15-13-20)16-8-6-5-7-9-16/h5-9H,10-15H2,1-4H3
InChIKeyBXKUFEWQTHPMDB-UHFFFAOYSA-N
XLogP2.68
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate (CID 176742069) is tert-butyl N-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate is CN(CCN1CCN(c2ccccc2)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate?
The InChIKey is BXKUFEWQTHPMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-18(2,3)23-17(22)19(4)10-11-20-12-14-21(15-13-20)16-8-6-5-7-9-16/h5-9H,10-15H2,1-4H3.
What are the key properties of tert-butyl N-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate?
tert-butyl N-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate has a molecular weight of 319.45 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate is sourced from PubChem (CID 176742069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).