tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]amino]nonyl]carbamate

C27H47N3O2 — CID 53318204

IUPACtert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]amino]nonyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCCCCNC1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C27H47N3O2/c1-27(2,3)32-26(31)29-20-13-8-6-4-5-7-12-19-28-25-17-22-30(23-18-25)21-16-24-14-10-9-11-15-24/h9-11,14-15,25,28H,4-8,12-13,16-23H2,1-3H3,(H,29,31)
InChIKeyUOUQAPCAEMPXEG-UHFFFAOYSA-N
MW445.69 g/mol
LogP5.54
Rot. Bonds14

About tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]amino]nonyl]carbamate

tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]amino]nonyl]carbamate (PubChem CID 53318204) has the molecular formula C27H47N3O2 and a molecular weight of 445.69 g/mol. Its IUPAC name is tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]amino]nonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]amino]nonyl]carbamate
PubChem CID53318204
Molecular FormulaC27H47N3O2
Molecular Weight445.69 g/mol
Exact Mass445.37
IUPAC Nametert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]amino]nonyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCCCCNC1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C27H47N3O2/c1-27(2,3)32-26(31)29-20-13-8-6-4-5-7-12-19-28-25-17-22-30(23-18-25)21-16-24-14-10-9-11-15-24/h9-11,14-15,25,28H,4-8,12-13,16-23H2,1-3H3,(H,29,31)
InChIKeyUOUQAPCAEMPXEG-UHFFFAOYSA-N
XLogP5.54
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.69
LogP ≤ 55.54
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-[9-[[1-(2-phenylethyl)piperidin-4-yl]amino]nonyl]carbamate?
The IUPAC name of tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]amino]nonyl]carbamate (CID 53318204) is tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]amino]nonyl]carbamate.
What is the SMILES notation for tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]amino]nonyl]carbamate?
The canonical SMILES for tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]amino]nonyl]carbamate is CC(C)(C)OC(=O)NCCCCCCCCCNC1CCN(CCc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]amino]nonyl]carbamate?
The InChIKey is UOUQAPCAEMPXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47N3O2/c1-27(2,3)32-26(31)29-20-13-8-6-4-5-7-12-19-28-25-17-22-30(23-18-25)21-16-24-14-10-9-11-15-24/h9-11,14-15,25,28H,4-8,12-13,16-23H2,1-3H3,(H,29,31).
What are the key properties of tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]amino]nonyl]carbamate?
tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]amino]nonyl]carbamate has a molecular weight of 445.69 g/mol, XLogP of 5.54, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-[[1-(2-phenylethyl)piperidin-4-yl]amino]nonyl]carbamate is sourced from PubChem (CID 53318204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).