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

C24H41N3O2 — CID 53320856

IUPACtert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]amino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCNC1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C24H41N3O2/c1-24(2,3)29-23(28)26-17-10-5-4-9-16-25-22-14-19-27(20-15-22)18-13-21-11-7-6-8-12-21/h6-8,11-12,22,25H,4-5,9-10,13-20H2,1-3H3,(H,26,28)
InChIKeyDCZSBVNQJXPVOK-UHFFFAOYSA-N
MW403.61 g/mol
LogP4.37
Rot. Bonds11

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

tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]amino]hexyl]carbamate (PubChem CID 53320856) has the molecular formula C24H41N3O2 and a molecular weight of 403.61 g/mol. Its IUPAC name is tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]amino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]amino]hexyl]carbamate
PubChem CID53320856
Molecular FormulaC24H41N3O2
Molecular Weight403.61 g/mol
Exact Mass403.32
IUPAC Nametert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]amino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCNC1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C24H41N3O2/c1-24(2,3)29-23(28)26-17-10-5-4-9-16-25-22-14-19-27(20-15-22)18-13-21-11-7-6-8-12-21/h6-8,11-12,22,25H,4-5,9-10,13-20H2,1-3H3,(H,26,28)
InChIKeyDCZSBVNQJXPVOK-UHFFFAOYSA-N
XLogP4.37
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.61
LogP ≤ 54.37
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-[6-[[1-(2-phenylethyl)piperidin-4-yl]amino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]amino]hexyl]carbamate (CID 53320856) is tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]amino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]amino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]amino]hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCCNC1CCN(CCc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]amino]hexyl]carbamate?
The InChIKey is DCZSBVNQJXPVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N3O2/c1-24(2,3)29-23(28)26-17-10-5-4-9-16-25-22-14-19-27(20-15-22)18-13-21-11-7-6-8-12-21/h6-8,11-12,22,25H,4-5,9-10,13-20H2,1-3H3,(H,26,28).
What are the key properties of tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]amino]hexyl]carbamate?
tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]amino]hexyl]carbamate has a molecular weight of 403.61 g/mol, XLogP of 4.37, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[1-(2-phenylethyl)piperidin-4-yl]amino]hexyl]carbamate is sourced from PubChem (CID 53320856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).