ethyl N-[6-oxo-6-(2-phenylethylamino)hexyl]carbamate

C17H26N2O3 — CID 90063982

IUPACethyl N-[6-oxo-6-(2-phenylethylamino)hexyl]carbamate
SMILESCCOC(=O)NCCCCCC(=O)NCCc1ccccc1
InChIInChI=1S/C17H26N2O3/c1-2-22-17(21)19-13-8-4-7-11-16(20)18-14-12-15-9-5-3-6-10-15/h3,5-6,9-10H,2,4,7-8,11-14H2,1H3,(H,18,20)(H,19,21)
InChIKeyOCQVQODPCPEAJG-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.65
Rot. Bonds10

About ethyl N-[6-oxo-6-(2-phenylethylamino)hexyl]carbamate

ethyl N-[6-oxo-6-(2-phenylethylamino)hexyl]carbamate (PubChem CID 90063982) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is ethyl N-[6-oxo-6-(2-phenylethylamino)hexyl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-oxo-6-(2-phenylethylamino)hexyl]carbamate
PubChem CID90063982
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nameethyl N-[6-oxo-6-(2-phenylethylamino)hexyl]carbamate
SMILESCCOC(=O)NCCCCCC(=O)NCCc1ccccc1
InChIInChI=1S/C17H26N2O3/c1-2-22-17(21)19-13-8-4-7-11-16(20)18-14-12-15-9-5-3-6-10-15/h3,5-6,9-10H,2,4,7-8,11-14H2,1H3,(H,18,20)(H,19,21)
InChIKeyOCQVQODPCPEAJG-UHFFFAOYSA-N
XLogP2.65
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
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 ethyl N-[6-oxo-6-(2-phenylethylamino)hexyl]carbamate?
The IUPAC name of ethyl N-[6-oxo-6-(2-phenylethylamino)hexyl]carbamate (CID 90063982) is ethyl N-[6-oxo-6-(2-phenylethylamino)hexyl]carbamate.
What is the SMILES notation for ethyl N-[6-oxo-6-(2-phenylethylamino)hexyl]carbamate?
The canonical SMILES for ethyl N-[6-oxo-6-(2-phenylethylamino)hexyl]carbamate is CCOC(=O)NCCCCCC(=O)NCCc1ccccc1.
What is the InChIKey of ethyl N-[6-oxo-6-(2-phenylethylamino)hexyl]carbamate?
The InChIKey is OCQVQODPCPEAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-2-22-17(21)19-13-8-4-7-11-16(20)18-14-12-15-9-5-3-6-10-15/h3,5-6,9-10H,2,4,7-8,11-14H2,1H3,(H,18,20)(H,19,21).
What are the key properties of ethyl N-[6-oxo-6-(2-phenylethylamino)hexyl]carbamate?
ethyl N-[6-oxo-6-(2-phenylethylamino)hexyl]carbamate has a molecular weight of 306.41 g/mol, XLogP of 2.65, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-oxo-6-(2-phenylethylamino)hexyl]carbamate is sourced from PubChem (CID 90063982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).