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

C20H24N2O3 — CID 90024759

IUPACbenzyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate
SMILESO=C(CCCNC(=O)OCc1ccccc1)NCCc1ccccc1
InChIInChI=1S/C20H24N2O3/c23-19(21-15-13-17-8-3-1-4-9-17)12-7-14-22-20(24)25-16-18-10-5-2-6-11-18/h1-6,8-11H,7,12-16H2,(H,21,23)(H,22,24)
InChIKeyZPKNNRGUXNUNCK-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.05
Rot. Bonds9

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

benzyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate (PubChem CID 90024759) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is benzyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate
PubChem CID90024759
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Namebenzyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate
SMILESO=C(CCCNC(=O)OCc1ccccc1)NCCc1ccccc1
InChIInChI=1S/C20H24N2O3/c23-19(21-15-13-17-8-3-1-4-9-17)12-7-14-22-20(24)25-16-18-10-5-2-6-11-18/h1-6,8-11H,7,12-16H2,(H,21,23)(H,22,24)
InChIKeyZPKNNRGUXNUNCK-UHFFFAOYSA-N
XLogP3.05
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.05
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 benzyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate?
The IUPAC name of benzyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate (CID 90024759) is benzyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate.
What is the SMILES notation for benzyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate?
The canonical SMILES for benzyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate is O=C(CCCNC(=O)OCc1ccccc1)NCCc1ccccc1.
What is the InChIKey of benzyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate?
The InChIKey is ZPKNNRGUXNUNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c23-19(21-15-13-17-8-3-1-4-9-17)12-7-14-22-20(24)25-16-18-10-5-2-6-11-18/h1-6,8-11H,7,12-16H2,(H,21,23)(H,22,24).
What are the key properties of benzyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate?
benzyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate has a molecular weight of 340.42 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate is sourced from PubChem (CID 90024759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).