N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide

C21H20FN5O5 — CID 4204310

IUPACN-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCCOc1cc(C=NNC(=O)Cn2cc([N+](=O)[O-])cn2)ccc1OCc1ccccc1F
InChIInChI=1S/C21H20FN5O5/c1-2-31-20-9-15(7-8-19(20)32-14-16-5-3-4-6-18(16)22)10-23-25-21(28)13-26-12-17(11-24-26)27(29)30/h3-12H,2,13-14H2,1H3,(H,25,28)
InChIKeyLNGMANJFLIHHEG-UHFFFAOYSA-N
MW441.42 g/mol
LogP3.06
Rot. Bonds10

About N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide

N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 4204310) has the molecular formula C21H20FN5O5 and a molecular weight of 441.42 g/mol. Its IUPAC name is N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID4204310
Molecular FormulaC21H20FN5O5
Molecular Weight441.42 g/mol
Exact Mass441.14
IUPAC NameN-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
SMILESCCOc1cc(C=NNC(=O)Cn2cc([N+](=O)[O-])cn2)ccc1OCc1ccccc1F
InChIInChI=1S/C21H20FN5O5/c1-2-31-20-9-15(7-8-19(20)32-14-16-5-3-4-6-18(16)22)10-23-25-21(28)13-26-12-17(11-24-26)27(29)30/h3-12H,2,13-14H2,1H3,(H,25,28)
InChIKeyLNGMANJFLIHHEG-UHFFFAOYSA-N
XLogP3.06
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide (CID 4204310) is N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide is CCOc1cc(C=NNC(=O)Cn2cc([N+](=O)[O-])cn2)ccc1OCc1ccccc1F.
What is the InChIKey of N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is LNGMANJFLIHHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O5/c1-2-31-20-9-15(7-8-19(20)32-14-16-5-3-4-6-18(16)22)10-23-25-21(28)13-26-12-17(11-24-26)27(29)30/h3-12H,2,13-14H2,1H3,(H,25,28).
What are the key properties of N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 441.42 g/mol, XLogP of 3.06, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 4204310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).