tert-butyl N-[2-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxy]ethyl]carbamate

C18H37N3O4 — CID 158666414

IUPACtert-butyl N-[2-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxy]ethyl]carbamate
SMILESCCCOCCN1CCN(CCOCCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H37N3O4/c1-5-13-23-15-11-20-7-9-21(10-8-20)12-16-24-14-6-19-17(22)25-18(2,3)4/h5-16H2,1-4H3,(H,19,22)
InChIKeyJDBTUURUKGSWOO-UHFFFAOYSA-N
MW359.51 g/mol
LogP1.57
Rot. Bonds11

About tert-butyl N-[2-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxy]ethyl]carbamate (PubChem CID 158666414) has the molecular formula C18H37N3O4 and a molecular weight of 359.51 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxy]ethyl]carbamate
PubChem CID158666414
Molecular FormulaC18H37N3O4
Molecular Weight359.51 g/mol
Exact Mass359.28
IUPAC Nametert-butyl N-[2-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxy]ethyl]carbamate
SMILESCCCOCCN1CCN(CCOCCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H37N3O4/c1-5-13-23-15-11-20-7-9-21(10-8-20)12-16-24-14-6-19-17(22)25-18(2,3)4/h5-16H2,1-4H3,(H,19,22)
InChIKeyJDBTUURUKGSWOO-UHFFFAOYSA-N
XLogP1.57
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]ethyl]carbamate
CID 169093880
3-[4-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]piperazin-1-yl]ethyl]piperazin-1-yl]propanoic acid
CID 170919495
tert-butyl N-[2-[2-[2-[5-[2-(2-propoxyethoxy)ethoxy]pentoxy]ethoxy]ethoxy]ethyl]carbamate
CID 159536089
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
tert-butyl N-[3-[4-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]carbamate
CID 176953652
tert-butyl N-[2-[2-[4-(2-methylpyrimidin-5-yl)piperazin-1-yl]ethoxy]ethyl]carbamate
CID 176640297
tert-butyl N-[3-(2-propoxyethoxy)propyl]carbamate
CID 161198588
tert-butyl N-[3-(3-propoxypropoxy)propyl]carbamate
CID 170396360
[4-(2-propoxyethyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174949673
tert-butyl N-[2-[3-(4-azidopiperidin-1-yl)propoxy]ethyl]carbamate
CID 168832802
tert-butyl N-[2-(2-hydroxyethoxy)ethyl]carbamate;tert-butyl N-(2-propoxyethyl)carbamate;methane;methanesulfonyl chloride
CID 162247572

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxy]ethyl]carbamate (CID 158666414) is tert-butyl N-[2-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxy]ethyl]carbamate is CCCOCCN1CCN(CCOCCNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[2-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxy]ethyl]carbamate?
The InChIKey is JDBTUURUKGSWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3O4/c1-5-13-23-15-11-20-7-9-21(10-8-20)12-16-24-14-6-19-17(22)25-18(2,3)4/h5-16H2,1-4H3,(H,19,22).
What are the key properties of tert-butyl N-[2-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxy]ethyl]carbamate has a molecular weight of 359.51 g/mol, XLogP of 1.57, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[4-(2-propoxyethyl)piperazin-1-yl]ethoxy]ethyl]carbamate is sourced from PubChem (CID 158666414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).