tert-butyl N-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-oxobutyl]carbamate

C19H34N4O5 — CID 55496345

IUPACtert-butyl N-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)N1CCN(C(=O)CN2CCOCC2)CC1
InChIInChI=1S/C19H34N4O5/c1-19(2,3)28-18(26)20-6-4-5-16(24)22-7-9-23(10-8-22)17(25)15-21-11-13-27-14-12-21/h4-15H2,1-3H3,(H,20,26)
InChIKeyBDOMOPAAMXSIPZ-UHFFFAOYSA-N
MW398.50 g/mol
LogP0.29
Rot. Bonds6

About tert-butyl N-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-oxobutyl]carbamate

tert-butyl N-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-oxobutyl]carbamate (PubChem CID 55496345) has the molecular formula C19H34N4O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-oxobutyl]carbamate
PubChem CID55496345
Molecular FormulaC19H34N4O5
Molecular Weight398.50 g/mol
Exact Mass398.25
IUPAC Nametert-butyl N-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)N1CCN(C(=O)CN2CCOCC2)CC1
InChIInChI=1S/C19H34N4O5/c1-19(2,3)28-18(26)20-6-4-5-16(24)22-7-9-23(10-8-22)17(25)15-21-11-13-27-14-12-21/h4-15H2,1-3H3,(H,20,26)
InChIKeyBDOMOPAAMXSIPZ-UHFFFAOYSA-N
XLogP0.29
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 50.29
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-oxobutyl]carbamate (CID 55496345) is tert-butyl N-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)N1CCN(C(=O)CN2CCOCC2)CC1.
What is the InChIKey of tert-butyl N-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-oxobutyl]carbamate?
The InChIKey is BDOMOPAAMXSIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O5/c1-19(2,3)28-18(26)20-6-4-5-16(24)22-7-9-23(10-8-22)17(25)15-21-11-13-27-14-12-21/h4-15H2,1-3H3,(H,20,26).
What are the key properties of tert-butyl N-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-oxobutyl]carbamate?
tert-butyl N-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-oxobutyl]carbamate has a molecular weight of 398.50 g/mol, XLogP of 0.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-oxobutyl]carbamate is sourced from PubChem (CID 55496345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).