tert-butyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate

C17H26N2O3 — CID 44818075

IUPACtert-butyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)NCCc1ccccc1
InChIInChI=1S/C17H26N2O3/c1-17(2,3)22-16(21)19-12-7-10-15(20)18-13-11-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyOAPAVRRWPCIOKF-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.65
Rot. Bonds7

About tert-butyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate

tert-butyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate (PubChem CID 44818075) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate
PubChem CID44818075
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nametert-butyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)NCCc1ccccc1
InChIInChI=1S/C17H26N2O3/c1-17(2,3)22-16(21)19-12-7-10-15(20)18-13-11-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyOAPAVRRWPCIOKF-UHFFFAOYSA-N
XLogP2.65
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-oxo-4-(2-phenylethylamino)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate (CID 44818075) is tert-butyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)NCCc1ccccc1.
What is the InChIKey of tert-butyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate?
The InChIKey is OAPAVRRWPCIOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-17(2,3)22-16(21)19-12-7-10-15(20)18-13-11-14-8-5-4-6-9-14/h4-6,8-9H,7,10-13H2,1-3H3,(H,18,20)(H,19,21).
What are the key properties of tert-butyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate?
tert-butyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate has a molecular weight of 306.41 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate is sourced from PubChem (CID 44818075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).