tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]amino]heptyl]carbamate

C25H43N3O2 — CID 53319561

IUPACtert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]amino]heptyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCCNC1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C25H43N3O2/c1-25(2,3)30-24(29)27-18-11-6-4-5-10-17-26-23-15-20-28(21-16-23)19-14-22-12-8-7-9-13-22/h7-9,12-13,23,26H,4-6,10-11,14-21H2,1-3H3,(H,27,29)
InChIKeyRSFAQPUAOMIBBL-UHFFFAOYSA-N
MW417.64 g/mol
LogP4.76
Rot. Bonds12

About tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]amino]heptyl]carbamate

tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]amino]heptyl]carbamate (PubChem CID 53319561) has the molecular formula C25H43N3O2 and a molecular weight of 417.64 g/mol. Its IUPAC name is tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]amino]heptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]amino]heptyl]carbamate
PubChem CID53319561
Molecular FormulaC25H43N3O2
Molecular Weight417.64 g/mol
Exact Mass417.34
IUPAC Nametert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]amino]heptyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCCNC1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C25H43N3O2/c1-25(2,3)30-24(29)27-18-11-6-4-5-10-17-26-23-15-20-28(21-16-23)19-14-22-12-8-7-9-13-22/h7-9,12-13,23,26H,4-6,10-11,14-21H2,1-3H3,(H,27,29)
InChIKeyRSFAQPUAOMIBBL-UHFFFAOYSA-N
XLogP4.76
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.64
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[7-[[1-(2-phenylethyl)piperidin-4-yl]amino]heptyl]carbamate?
The IUPAC name of tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]amino]heptyl]carbamate (CID 53319561) is tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]amino]heptyl]carbamate.
What is the SMILES notation for tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]amino]heptyl]carbamate?
The canonical SMILES for tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]amino]heptyl]carbamate is CC(C)(C)OC(=O)NCCCCCCCNC1CCN(CCc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]amino]heptyl]carbamate?
The InChIKey is RSFAQPUAOMIBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N3O2/c1-25(2,3)30-24(29)27-18-11-6-4-5-10-17-26-23-15-20-28(21-16-23)19-14-22-12-8-7-9-13-22/h7-9,12-13,23,26H,4-6,10-11,14-21H2,1-3H3,(H,27,29).
What are the key properties of tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]amino]heptyl]carbamate?
tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]amino]heptyl]carbamate has a molecular weight of 417.64 g/mol, XLogP of 4.76, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-[[1-(2-phenylethyl)piperidin-4-yl]amino]heptyl]carbamate is sourced from PubChem (CID 53319561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).