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

C29H49N3O3 — CID 53316900

IUPACtert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]octyl]carbamate
SMILESCCC(=O)N(CCCCCCCCNC(=O)OC(C)(C)C)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C29H49N3O3/c1-5-27(33)32(21-14-9-7-6-8-13-20-30-28(34)35-29(2,3)4)26-18-23-31(24-19-26)22-17-25-15-11-10-12-16-25/h10-12,15-16,26H,5-9,13-14,17-24H2,1-4H3,(H,30,34)
InChIKeyFMXVLEPHGRWIRU-UHFFFAOYSA-N
MW487.73 g/mol
LogP5.80
Rot. Bonds14

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

tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]octyl]carbamate (PubChem CID 53316900) has the molecular formula C29H49N3O3 and a molecular weight of 487.73 g/mol. Its IUPAC name is tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]octyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]octyl]carbamate
PubChem CID53316900
Molecular FormulaC29H49N3O3
Molecular Weight487.73 g/mol
Exact Mass487.38
IUPAC Nametert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]octyl]carbamate
SMILESCCC(=O)N(CCCCCCCCNC(=O)OC(C)(C)C)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C29H49N3O3/c1-5-27(33)32(21-14-9-7-6-8-13-20-30-28(34)35-29(2,3)4)26-18-23-31(24-19-26)22-17-25-15-11-10-12-16-25/h10-12,15-16,26H,5-9,13-14,17-24H2,1-4H3,(H,30,34)
InChIKeyFMXVLEPHGRWIRU-UHFFFAOYSA-N
XLogP5.80
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.73
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]octyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]octyl]carbamate?
The IUPAC name of tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]octyl]carbamate (CID 53316900) is tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]octyl]carbamate.
What is the SMILES notation for tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]octyl]carbamate?
The canonical SMILES for tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]octyl]carbamate is CCC(=O)N(CCCCCCCCNC(=O)OC(C)(C)C)C1CCN(CCc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]octyl]carbamate?
The InChIKey is FMXVLEPHGRWIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N3O3/c1-5-27(33)32(21-14-9-7-6-8-13-20-30-28(34)35-29(2,3)4)26-18-23-31(24-19-26)22-17-25-15-11-10-12-16-25/h10-12,15-16,26H,5-9,13-14,17-24H2,1-4H3,(H,30,34).
What are the key properties of tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]octyl]carbamate?
tert-butyl N-[8-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]octyl]carbamate has a molecular weight of 487.73 g/mol, XLogP of 5.80, 14 rotatable bonds, 1 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]-propanoylamino]octyl]carbamate is sourced from PubChem (CID 53316900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).