tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]amino]octyl]carbamate

C26H45N3O2 — CID 53326110

IUPACtert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]amino]octyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCCCNC1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C26H45N3O2/c1-26(2,3)31-25(30)28-19-12-7-5-4-6-11-18-27-24-16-21-29(22-17-24)20-15-23-13-9-8-10-14-23/h8-10,13-14,24,27H,4-7,11-12,15-22H2,1-3H3,(H,28,30)
InChIKeySCVMTZYTXXDAJT-UHFFFAOYSA-N
MW431.67 g/mol
LogP5.15
Rot. Bonds13

About tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]amino]octyl]carbamate

tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]amino]octyl]carbamate (PubChem CID 53326110) has the molecular formula C26H45N3O2 and a molecular weight of 431.67 g/mol. Its IUPAC name is tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]amino]octyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]amino]octyl]carbamate
PubChem CID53326110
Molecular FormulaC26H45N3O2
Molecular Weight431.67 g/mol
Exact Mass431.35
IUPAC Nametert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]amino]octyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCCCNC1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C26H45N3O2/c1-26(2,3)31-25(30)28-19-12-7-5-4-6-11-18-27-24-16-21-29(22-17-24)20-15-23-13-9-8-10-14-23/h8-10,13-14,24,27H,4-7,11-12,15-22H2,1-3H3,(H,28,30)
InChIKeySCVMTZYTXXDAJT-UHFFFAOYSA-N
XLogP5.15
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.67
LogP ≤ 55.15
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-[8-[[1-(2-phenylethyl)piperidin-4-yl]amino]octyl]carbamate?
The IUPAC name of tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]amino]octyl]carbamate (CID 53326110) is tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]amino]octyl]carbamate.
What is the SMILES notation for tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]amino]octyl]carbamate?
The canonical SMILES for tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]amino]octyl]carbamate is CC(C)(C)OC(=O)NCCCCCCCCNC1CCN(CCc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]amino]octyl]carbamate?
The InChIKey is SCVMTZYTXXDAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N3O2/c1-26(2,3)31-25(30)28-19-12-7-5-4-6-11-18-27-24-16-21-29(22-17-24)20-15-23-13-9-8-10-14-23/h8-10,13-14,24,27H,4-7,11-12,15-22H2,1-3H3,(H,28,30).
What are the key properties of tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]amino]octyl]carbamate?
tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]amino]octyl]carbamate has a molecular weight of 431.67 g/mol, XLogP of 5.15, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]amino]octyl]carbamate is sourced from PubChem (CID 53326110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).