ethyl N-amino-N-[4-[(4-fluorophenyl)methylamino]phenyl]carbamate

C16H18FN3O2 — CID 66955296

IUPACethyl N-amino-N-[4-[(4-fluorophenyl)methylamino]phenyl]carbamate
SMILESCCOC(=O)N(N)c1ccc(NCc2ccc(F)cc2)cc1
InChIInChI=1S/C16H18FN3O2/c1-2-22-16(21)20(18)15-9-7-14(8-10-15)19-11-12-3-5-13(17)6-4-12/h3-10,19H,2,11,18H2,1H3
InChIKeyRWKMPALUPSAARG-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.27
Rot. Bonds5

About ethyl N-amino-N-[4-[(4-fluorophenyl)methylamino]phenyl]carbamate

ethyl N-amino-N-[4-[(4-fluorophenyl)methylamino]phenyl]carbamate (PubChem CID 66955296) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is ethyl N-amino-N-[4-[(4-fluorophenyl)methylamino]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-amino-N-[4-[(4-fluorophenyl)methylamino]phenyl]carbamate
PubChem CID66955296
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Nameethyl N-amino-N-[4-[(4-fluorophenyl)methylamino]phenyl]carbamate
SMILESCCOC(=O)N(N)c1ccc(NCc2ccc(F)cc2)cc1
InChIInChI=1S/C16H18FN3O2/c1-2-22-16(21)20(18)15-9-7-14(8-10-15)19-11-12-3-5-13(17)6-4-12/h3-10,19H,2,11,18H2,1H3
InChIKeyRWKMPALUPSAARG-UHFFFAOYSA-N
XLogP3.27
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-amino-N-[4-[(4-fluorophenyl)methylamino]phenyl]carbamate?
The IUPAC name of ethyl N-amino-N-[4-[(4-fluorophenyl)methylamino]phenyl]carbamate (CID 66955296) is ethyl N-amino-N-[4-[(4-fluorophenyl)methylamino]phenyl]carbamate.
What is the SMILES notation for ethyl N-amino-N-[4-[(4-fluorophenyl)methylamino]phenyl]carbamate?
The canonical SMILES for ethyl N-amino-N-[4-[(4-fluorophenyl)methylamino]phenyl]carbamate is CCOC(=O)N(N)c1ccc(NCc2ccc(F)cc2)cc1.
What is the InChIKey of ethyl N-amino-N-[4-[(4-fluorophenyl)methylamino]phenyl]carbamate?
The InChIKey is RWKMPALUPSAARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2/c1-2-22-16(21)20(18)15-9-7-14(8-10-15)19-11-12-3-5-13(17)6-4-12/h3-10,19H,2,11,18H2,1H3.
What are the key properties of ethyl N-amino-N-[4-[(4-fluorophenyl)methylamino]phenyl]carbamate?
ethyl N-amino-N-[4-[(4-fluorophenyl)methylamino]phenyl]carbamate has a molecular weight of 303.34 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-amino-N-[4-[(4-fluorophenyl)methylamino]phenyl]carbamate is sourced from PubChem (CID 66955296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).