(4-nitrophenyl) [4-[2-oxo-2-(propylamino)ethyl]phenyl] carbonate

C18H18N2O6 — CID 102331178

IUPAC(4-nitrophenyl) [4-[2-oxo-2-(propylamino)ethyl]phenyl] carbonate
SMILESCCCNC(=O)Cc1ccc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N2O6/c1-2-11-19-17(21)12-13-3-7-15(8-4-13)25-18(22)26-16-9-5-14(6-10-16)20(23)24/h3-10H,2,11-12H2,1H3,(H,19,21)
InChIKeyNKTZOQKEGHEUQG-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.24
Rot. Bonds7

About (4-nitrophenyl) [4-[2-oxo-2-(propylamino)ethyl]phenyl] carbonate

(4-nitrophenyl) [4-[2-oxo-2-(propylamino)ethyl]phenyl] carbonate (PubChem CID 102331178) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is (4-nitrophenyl) [4-[2-oxo-2-(propylamino)ethyl]phenyl] carbonate.

Molecular Properties

Compound Name(4-nitrophenyl) [4-[2-oxo-2-(propylamino)ethyl]phenyl] carbonate
PubChem CID102331178
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name(4-nitrophenyl) [4-[2-oxo-2-(propylamino)ethyl]phenyl] carbonate
SMILESCCCNC(=O)Cc1ccc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N2O6/c1-2-11-19-17(21)12-13-3-7-15(8-4-13)25-18(22)26-16-9-5-14(6-10-16)20(23)24/h3-10H,2,11-12H2,1H3,(H,19,21)
InChIKeyNKTZOQKEGHEUQG-UHFFFAOYSA-N
XLogP3.24
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-nitrophenyl)-N-[2-oxo-2-(propylamino)ethyl]acetamide
CID 9163121
N-[2-(methylamino)ethyl]-2-(4-nitrophenyl)acetamide
CID 62657388
N-(2-hydroxyethyl)-2-(4-nitrophenyl)acetamide
CID 2054852
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808
2-(4-acetamidophenyl)-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 14180969
N'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide
CID 23279451
N-(3-hydroxy-4-methoxybutyl)-2-(4-nitrophenyl)acetamide
CID 103877226
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
(4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate
CID 57126958
N-[(2R)-2-hydroxypropyl]-2-(4-nitrophenyl)acetamide
CID 83058575
N-(4-ethoxyphenyl)-2-(4-nitrophenyl)acetamide
CID 1377182
N-(2-amino-2-ethylbutyl)-2-(4-nitrophenyl)acetamide
CID 81484734

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) [4-[2-oxo-2-(propylamino)ethyl]phenyl] carbonate?
The IUPAC name of (4-nitrophenyl) [4-[2-oxo-2-(propylamino)ethyl]phenyl] carbonate (CID 102331178) is (4-nitrophenyl) [4-[2-oxo-2-(propylamino)ethyl]phenyl] carbonate.
What is the SMILES notation for (4-nitrophenyl) [4-[2-oxo-2-(propylamino)ethyl]phenyl] carbonate?
The canonical SMILES for (4-nitrophenyl) [4-[2-oxo-2-(propylamino)ethyl]phenyl] carbonate is CCCNC(=O)Cc1ccc(OC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-nitrophenyl) [4-[2-oxo-2-(propylamino)ethyl]phenyl] carbonate?
The InChIKey is NKTZOQKEGHEUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-2-11-19-17(21)12-13-3-7-15(8-4-13)25-18(22)26-16-9-5-14(6-10-16)20(23)24/h3-10H,2,11-12H2,1H3,(H,19,21).
What are the key properties of (4-nitrophenyl) [4-[2-oxo-2-(propylamino)ethyl]phenyl] carbonate?
(4-nitrophenyl) [4-[2-oxo-2-(propylamino)ethyl]phenyl] carbonate has a molecular weight of 358.35 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) [4-[2-oxo-2-(propylamino)ethyl]phenyl] carbonate is sourced from PubChem (CID 102331178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).