2-[3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide

C20H25FN4O2 — CID 111998917

IUPAC2-[3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCc1ccc(C)c(F)c1
InChIInChI=1S/C20H25FN4O2/c1-3-23-20(25-12-16-8-7-14(2)18(21)10-16)24-11-15-5-4-6-17(9-15)27-13-19(22)26/h4-10H,3,11-13H2,1-2H3,(H2,22,26)(H2,23,24,25)
InChIKeyMGRDIAORGQZXMB-UHFFFAOYSA-N
MW372.44 g/mol
LogP2.25
Rot. Bonds8

About 2-[3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide

2-[3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide (PubChem CID 111998917) has the molecular formula C20H25FN4O2 and a molecular weight of 372.44 g/mol. Its IUPAC name is 2-[3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
PubChem CID111998917
Molecular FormulaC20H25FN4O2
Molecular Weight372.44 g/mol
Exact Mass372.20
IUPAC Name2-[3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCc1ccc(C)c(F)c1
InChIInChI=1S/C20H25FN4O2/c1-3-23-20(25-12-16-8-7-14(2)18(21)10-16)24-11-15-5-4-6-17(9-15)27-13-19(22)26/h4-10H,3,11-13H2,1-2H3,(H2,22,26)(H2,23,24,25)
InChIKeyMGRDIAORGQZXMB-UHFFFAOYSA-N
XLogP2.25
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[[ethylamino-[(2-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111766852
2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111764811
N-ethyl-3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]benzamide
CID 111846689
N-ethyl-2-[3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111876927
1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 110954610
2-[3-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111547126
2-[3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111761891
2-[3-[[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111761504
4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111844451
2-[3-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111985247
2-[3-[[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111987377
2-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111763224

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide (CID 111998917) is 2-[3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide is CCN/C(=N\Cc1cccc(OCC(N)=O)c1)NCc1ccc(C)c(F)c1.
What is the InChIKey of 2-[3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide?
The InChIKey is MGRDIAORGQZXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2/c1-3-23-20(25-12-16-8-7-14(2)18(21)10-16)24-11-15-5-4-6-17(9-15)27-13-19(22)26/h4-10H,3,11-13H2,1-2H3,(H2,22,26)(H2,23,24,25).
What are the key properties of 2-[3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide?
2-[3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide has a molecular weight of 372.44 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[ethylamino-[(3-fluoro-4-methylphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 111998917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).