tert-butyl N-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]piperazin-1-yl]ethyl]carbamate

C20H41N5O4 — CID 70833418

IUPACtert-butyl N-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]piperazin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCCN1CCN(CCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H41N5O4/c1-19(2,3)28-17(26)22-8-7-21-9-11-24-13-15-25(16-14-24)12-10-23-18(27)29-20(4,5)6/h21H,7-16H2,1-6H3,(H,22,26)(H,23,27)
InChIKeyRQJIRDMSIULXNC-UHFFFAOYSA-N
MW415.58 g/mol
LogP1.24
Rot. Bonds9

About tert-butyl N-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]piperazin-1-yl]ethyl]carbamate

tert-butyl N-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]piperazin-1-yl]ethyl]carbamate (PubChem CID 70833418) has the molecular formula C20H41N5O4 and a molecular weight of 415.58 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]piperazin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]piperazin-1-yl]ethyl]carbamate
PubChem CID70833418
Molecular FormulaC20H41N5O4
Molecular Weight415.58 g/mol
Exact Mass415.32
IUPAC Nametert-butyl N-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]piperazin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCCN1CCN(CCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H41N5O4/c1-19(2,3)28-17(26)22-8-7-21-9-11-24-13-15-25(16-14-24)12-10-23-18(27)29-20(4,5)6/h21H,7-16H2,1-6H3,(H,22,26)(H,23,27)
InChIKeyRQJIRDMSIULXNC-UHFFFAOYSA-N
XLogP1.24
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]piperazin-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]piperazin-1-yl]ethyl]carbamate (CID 70833418) is tert-butyl N-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]piperazin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]piperazin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]piperazin-1-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCNCCN1CCN(CCNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]piperazin-1-yl]ethyl]carbamate?
The InChIKey is RQJIRDMSIULXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N5O4/c1-19(2,3)28-17(26)22-8-7-21-9-11-24-13-15-25(16-14-24)12-10-23-18(27)29-20(4,5)6/h21H,7-16H2,1-6H3,(H,22,26)(H,23,27).
What are the key properties of tert-butyl N-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]piperazin-1-yl]ethyl]carbamate?
tert-butyl N-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]piperazin-1-yl]ethyl]carbamate has a molecular weight of 415.58 g/mol, XLogP of 1.24, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]ethyl]piperazin-1-yl]ethyl]carbamate is sourced from PubChem (CID 70833418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).