[4-oxo-4-(2-phenylethylamino)butyl] N-ethylcarbamate

C15H22N2O3 — CID 90025255

IUPAC[4-oxo-4-(2-phenylethylamino)butyl] N-ethylcarbamate
SMILESCCNC(=O)OCCCC(=O)NCCc1ccccc1
InChIInChI=1S/C15H22N2O3/c1-2-16-15(19)20-12-6-9-14(18)17-11-10-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,16,19)(H,17,18)
InChIKeyMYJNHNDTPMMFKO-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.87
Rot. Bonds8

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

[4-oxo-4-(2-phenylethylamino)butyl] N-ethylcarbamate (PubChem CID 90025255) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is [4-oxo-4-(2-phenylethylamino)butyl] N-ethylcarbamate.

Molecular Properties

Compound Name[4-oxo-4-(2-phenylethylamino)butyl] N-ethylcarbamate
PubChem CID90025255
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name[4-oxo-4-(2-phenylethylamino)butyl] N-ethylcarbamate
SMILESCCNC(=O)OCCCC(=O)NCCc1ccccc1
InChIInChI=1S/C15H22N2O3/c1-2-16-15(19)20-12-6-9-14(18)17-11-10-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,16,19)(H,17,18)
InChIKeyMYJNHNDTPMMFKO-UHFFFAOYSA-N
XLogP1.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.87
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 [4-oxo-4-(2-phenylethylamino)butyl] N-ethylcarbamate?
The IUPAC name of [4-oxo-4-(2-phenylethylamino)butyl] N-ethylcarbamate (CID 90025255) is [4-oxo-4-(2-phenylethylamino)butyl] N-ethylcarbamate.
What is the SMILES notation for [4-oxo-4-(2-phenylethylamino)butyl] N-ethylcarbamate?
The canonical SMILES for [4-oxo-4-(2-phenylethylamino)butyl] N-ethylcarbamate is CCNC(=O)OCCCC(=O)NCCc1ccccc1.
What is the InChIKey of [4-oxo-4-(2-phenylethylamino)butyl] N-ethylcarbamate?
The InChIKey is MYJNHNDTPMMFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-2-16-15(19)20-12-6-9-14(18)17-11-10-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,16,19)(H,17,18).
What are the key properties of [4-oxo-4-(2-phenylethylamino)butyl] N-ethylcarbamate?
[4-oxo-4-(2-phenylethylamino)butyl] N-ethylcarbamate has a molecular weight of 278.35 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-4-(2-phenylethylamino)butyl] N-ethylcarbamate is sourced from PubChem (CID 90025255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).