tert-butyl N-[6-oxo-6-[4-(2-phenylethyl)piperazin-1-yl]hexyl]carbamate

C23H37N3O3 — CID 143444355

IUPACtert-butyl N-[6-oxo-6-[4-(2-phenylethyl)piperazin-1-yl]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C23H37N3O3/c1-23(2,3)29-22(28)24-14-9-5-8-12-21(27)26-18-16-25(17-19-26)15-13-20-10-6-4-7-11-20/h4,6-7,10-11H,5,8-9,12-19H2,1-3H3,(H,24,28)
InChIKeyBOGBHTLMPPTYNG-UHFFFAOYSA-N
MW403.57 g/mol
LogP3.46
Rot. Bonds9

About tert-butyl N-[6-oxo-6-[4-(2-phenylethyl)piperazin-1-yl]hexyl]carbamate

tert-butyl N-[6-oxo-6-[4-(2-phenylethyl)piperazin-1-yl]hexyl]carbamate (PubChem CID 143444355) has the molecular formula C23H37N3O3 and a molecular weight of 403.57 g/mol. Its IUPAC name is tert-butyl N-[6-oxo-6-[4-(2-phenylethyl)piperazin-1-yl]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-oxo-6-[4-(2-phenylethyl)piperazin-1-yl]hexyl]carbamate
PubChem CID143444355
Molecular FormulaC23H37N3O3
Molecular Weight403.57 g/mol
Exact Mass403.28
IUPAC Nametert-butyl N-[6-oxo-6-[4-(2-phenylethyl)piperazin-1-yl]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C23H37N3O3/c1-23(2,3)29-22(28)24-14-9-5-8-12-21(27)26-18-16-25(17-19-26)15-13-20-10-6-4-7-11-20/h4,6-7,10-11H,5,8-9,12-19H2,1-3H3,(H,24,28)
InChIKeyBOGBHTLMPPTYNG-UHFFFAOYSA-N
XLogP3.46
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tritert-butyl 10-[6-(phenylmethoxycarbonylamino)hexanoyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118541021
N-[4-oxo-4-[4-(2-phenylethyl)piperazin-1-yl]butyl]benzamide
CID 31952128
tert-butyl 4-(5-phenylpentanoyl)piperazine-1-carboxylate
CID 110312066
tert-butyl N-(5-oxo-5-pyrrolidin-1-ylpentyl)carbamate
CID 22027804
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
tert-butyl N-[4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-4-oxobutyl]carbamate
CID 55407681
1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-phenylbutan-1-one
CID 60539533
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-[3-oxo-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propyl]carbamate
CID 51211032
tert-butyl 4-[2-oxo-2-(3-phenylpropylamino)ethyl]piperazine-1-carboxylate
CID 34196422
1-(4-methylpiperazin-1-yl)-7-phenylheptan-1-one
CID 10827239
1-(4-methylpiperazin-1-yl)-11-phenylundecan-1-one
CID 10545423

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-oxo-6-[4-(2-phenylethyl)piperazin-1-yl]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-oxo-6-[4-(2-phenylethyl)piperazin-1-yl]hexyl]carbamate (CID 143444355) is tert-butyl N-[6-oxo-6-[4-(2-phenylethyl)piperazin-1-yl]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-oxo-6-[4-(2-phenylethyl)piperazin-1-yl]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-oxo-6-[4-(2-phenylethyl)piperazin-1-yl]hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCC(=O)N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[6-oxo-6-[4-(2-phenylethyl)piperazin-1-yl]hexyl]carbamate?
The InChIKey is BOGBHTLMPPTYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O3/c1-23(2,3)29-22(28)24-14-9-5-8-12-21(27)26-18-16-25(17-19-26)15-13-20-10-6-4-7-11-20/h4,6-7,10-11H,5,8-9,12-19H2,1-3H3,(H,24,28).
What are the key properties of tert-butyl N-[6-oxo-6-[4-(2-phenylethyl)piperazin-1-yl]hexyl]carbamate?
tert-butyl N-[6-oxo-6-[4-(2-phenylethyl)piperazin-1-yl]hexyl]carbamate has a molecular weight of 403.57 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-oxo-6-[4-(2-phenylethyl)piperazin-1-yl]hexyl]carbamate is sourced from PubChem (CID 143444355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).