tert-butyl N-[2-[2-(acetamidocarbamoyl)phenyl]ethyl]-N-methylcarbamate

C17H25N3O4 — CID 122153154

IUPACtert-butyl N-[2-[2-(acetamidocarbamoyl)phenyl]ethyl]-N-methylcarbamate
SMILESCC(=O)NNC(=O)c1ccccc1CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O4/c1-12(21)18-19-15(22)14-9-7-6-8-13(14)10-11-20(5)16(23)24-17(2,3)4/h6-9H,10-11H2,1-5H3,(H,18,21)(H,19,22)
InChIKeyIYJUIFFEQUUEBE-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.88
Rot. Bonds4

About tert-butyl N-[2-[2-(acetamidocarbamoyl)phenyl]ethyl]-N-methylcarbamate

tert-butyl N-[2-[2-(acetamidocarbamoyl)phenyl]ethyl]-N-methylcarbamate (PubChem CID 122153154) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(acetamidocarbamoyl)phenyl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(acetamidocarbamoyl)phenyl]ethyl]-N-methylcarbamate
PubChem CID122153154
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Nametert-butyl N-[2-[2-(acetamidocarbamoyl)phenyl]ethyl]-N-methylcarbamate
SMILESCC(=O)NNC(=O)c1ccccc1CCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O4/c1-12(21)18-19-15(22)14-9-7-6-8-13(14)10-11-20(5)16(23)24-17(2,3)4/h6-9H,10-11H2,1-5H3,(H,18,21)(H,19,22)
InChIKeyIYJUIFFEQUUEBE-UHFFFAOYSA-N
XLogP1.88
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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methyl N-[2-(2-chlorophenyl)ethyl]-N-methylcarbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(acetamidocarbamoyl)phenyl]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[2-(acetamidocarbamoyl)phenyl]ethyl]-N-methylcarbamate (CID 122153154) is tert-butyl N-[2-[2-(acetamidocarbamoyl)phenyl]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(acetamidocarbamoyl)phenyl]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[2-(acetamidocarbamoyl)phenyl]ethyl]-N-methylcarbamate is CC(=O)NNC(=O)c1ccccc1CCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-(acetamidocarbamoyl)phenyl]ethyl]-N-methylcarbamate?
The InChIKey is IYJUIFFEQUUEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-12(21)18-19-15(22)14-9-7-6-8-13(14)10-11-20(5)16(23)24-17(2,3)4/h6-9H,10-11H2,1-5H3,(H,18,21)(H,19,22).
What are the key properties of tert-butyl N-[2-[2-(acetamidocarbamoyl)phenyl]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[2-(acetamidocarbamoyl)phenyl]ethyl]-N-methylcarbamate has a molecular weight of 335.40 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(acetamidocarbamoyl)phenyl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 122153154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).