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

C14H20N2O3 — CID 90025331

IUPACmethyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate
SMILESCOC(=O)NCCCC(=O)NCCc1ccccc1
InChIInChI=1S/C14H20N2O3/c1-19-14(18)16-10-5-8-13(17)15-11-9-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3,(H,15,17)(H,16,18)
InChIKeySZRYDKJSEBWTTI-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.48
Rot. Bonds7

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

methyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate (PubChem CID 90025331) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate
PubChem CID90025331
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namemethyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate
SMILESCOC(=O)NCCCC(=O)NCCc1ccccc1
InChIInChI=1S/C14H20N2O3/c1-19-14(18)16-10-5-8-13(17)15-11-9-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3,(H,15,17)(H,16,18)
InChIKeySZRYDKJSEBWTTI-UHFFFAOYSA-N
XLogP1.48
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.48
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 methyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate?
The IUPAC name of methyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate (CID 90025331) is methyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate.
What is the SMILES notation for methyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate?
The canonical SMILES for methyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate is COC(=O)NCCCC(=O)NCCc1ccccc1.
What is the InChIKey of methyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate?
The InChIKey is SZRYDKJSEBWTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-19-14(18)16-10-5-8-13(17)15-11-9-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3,(H,15,17)(H,16,18).
What are the key properties of methyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate?
methyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate has a molecular weight of 264.32 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-oxo-4-(2-phenylethylamino)butyl]carbamate is sourced from PubChem (CID 90025331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).