tert-butyl N-[(2R)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate

C28H36N4O4 — CID 91439615

IUPACtert-butyl N-[(2R)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C28H36N4O4/c1-21(30-27(34)36-28(2,3)4)26(33)32-17-15-31(16-18-32)14-5-19-35-25-12-10-24(11-13-25)23-8-6-22(20-29)7-9-23/h6-13,21H,5,14-19H2,1-4H3,(H,30,34)/t21-/m1/s1
InChIKeyFRCOKXPBXFJNAU-OAQYLSRUSA-N
MW492.62 g/mol
LogP4.05
Rot. Bonds8

About tert-butyl N-[(2R)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 91439615) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID91439615
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Nametert-butyl N-[(2R)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C28H36N4O4/c1-21(30-27(34)36-28(2,3)4)26(33)32-17-15-31(16-18-32)14-5-19-35-25-12-10-24(11-13-25)23-8-6-22(20-29)7-9-23/h6-13,21H,5,14-19H2,1-4H3,(H,30,34)/t21-/m1/s1
InChIKeyFRCOKXPBXFJNAU-OAQYLSRUSA-N
XLogP4.05
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.05
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-[(2R)-1-[4-[2-[4-(4-cyanophenyl)phenoxy]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 91583605
N-[(2S)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate
CID 20582913
tert-butyl N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 102463532
[(2S)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 70031570
[(2R)-1-[4-[3-(4-acetylphenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 70034589
tert-butyl N-[(3S)-1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]pyrrolidin-3-yl]carbamate
CID 10136089
tert-butyl N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxobutan-2-yl]carbamate
CID 91544974
tert-butyl N-[(2R)-1-oxo-1-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]propan-2-yl]carbamate
CID 52854706
4-bromo-N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 70032825
N-[1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbenzamide
CID 18540008
N-[1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 86977373
2-[4-[(2S)-2-(4-cyanophenoxy)propanoyl]piperazin-1-yl]-N-methylacetamide
CID 94868085

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate (CID 91439615) is tert-butyl N-[(2R)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)CC1.
What is the InChIKey of tert-butyl N-[(2R)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is FRCOKXPBXFJNAU-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-21(30-27(34)36-28(2,3)4)26(33)32-17-15-31(16-18-32)14-5-19-35-25-12-10-24(11-13-25)23-8-6-22(20-29)7-9-23/h6-13,21H,5,14-19H2,1-4H3,(H,30,34)/t21-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 492.62 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 91439615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).