methyl N-ethyl-N-[2-[1-[(E)-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]carbamate

C21H24FN3O4 — CID 139950954

IUPACmethyl N-ethyl-N-[2-[1-[(E)-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]carbamate
SMILESCCN(C(=O)OC)c1ccccc1C(C)O/N=C/C(=N\OC)c1ccc(F)cc1
InChIInChI=1S/C21H24FN3O4/c1-5-25(21(26)27-3)20-9-7-6-8-18(20)15(2)29-23-14-19(24-28-4)16-10-12-17(22)13-11-16/h6-15H,5H2,1-4H3/b23-14+,24-19+
InChIKeyNZBOSBNJGMBLIC-RGYFEBRMSA-N
MW401.44 g/mol
LogP4.53
Rot. Bonds8

About methyl N-ethyl-N-[2-[1-[(E)-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]carbamate

methyl N-ethyl-N-[2-[1-[(E)-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]carbamate (PubChem CID 139950954) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is methyl N-ethyl-N-[2-[1-[(E)-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-ethyl-N-[2-[1-[(E)-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]carbamate
PubChem CID139950954
Molecular FormulaC21H24FN3O4
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Namemethyl N-ethyl-N-[2-[1-[(E)-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]carbamate
SMILESCCN(C(=O)OC)c1ccccc1C(C)O/N=C/C(=N\OC)c1ccc(F)cc1
InChIInChI=1S/C21H24FN3O4/c1-5-25(21(26)27-3)20-9-7-6-8-18(20)15(2)29-23-14-19(24-28-4)16-10-12-17(22)13-11-16/h6-15H,5H2,1-4H3/b23-14+,24-19+
InChIKeyNZBOSBNJGMBLIC-RGYFEBRMSA-N
XLogP4.53
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 methyl N-ethyl-N-[2-[1-[(E)-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]carbamate?
The IUPAC name of methyl N-ethyl-N-[2-[1-[(E)-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]carbamate (CID 139950954) is methyl N-ethyl-N-[2-[1-[(E)-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]carbamate.
What is the SMILES notation for methyl N-ethyl-N-[2-[1-[(E)-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]carbamate?
The canonical SMILES for methyl N-ethyl-N-[2-[1-[(E)-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]carbamate is CCN(C(=O)OC)c1ccccc1C(C)O/N=C/C(=N\OC)c1ccc(F)cc1.
What is the InChIKey of methyl N-ethyl-N-[2-[1-[(E)-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]carbamate?
The InChIKey is NZBOSBNJGMBLIC-RGYFEBRMSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-5-25(21(26)27-3)20-9-7-6-8-18(20)15(2)29-23-14-19(24-28-4)16-10-12-17(22)13-11-16/h6-15H,5H2,1-4H3/b23-14+,24-19+.
What are the key properties of methyl N-ethyl-N-[2-[1-[(E)-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]carbamate?
methyl N-ethyl-N-[2-[1-[(E)-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]carbamate has a molecular weight of 401.44 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-ethyl-N-[2-[1-[(E)-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethylidene]amino]oxyethyl]phenyl]carbamate is sourced from PubChem (CID 139950954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).