2-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenoxy]acetamide

C22H22N4O3 — CID 111801782

IUPAC2-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenoxy]acetamide
SMILESNC(=O)COc1cccc(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)c1
InChIInChI=1S/C22H22N4O3/c23-21(27)15-28-19-10-4-6-16(12-19)14-25-22(24)26-17-7-5-11-20(13-17)29-18-8-2-1-3-9-18/h1-13H,14-15H2,(H2,23,27)(H3,24,25,26)
InChIKeyIKHLCGPNCWLXLW-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.27
Rot. Bonds8

About 2-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenoxy]acetamide

2-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenoxy]acetamide (PubChem CID 111801782) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenoxy]acetamide
PubChem CID111801782
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name2-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenoxy]acetamide
SMILESNC(=O)COc1cccc(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)c1
InChIInChI=1S/C22H22N4O3/c23-21(27)15-28-19-10-4-6-16(12-19)14-25-22(24)26-17-7-5-11-20(13-17)29-18-8-2-1-3-9-18/h1-13H,14-15H2,(H2,23,27)(H3,24,25,26)
InChIKeyIKHLCGPNCWLXLW-UHFFFAOYSA-N
XLogP3.27
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[[amino-(3-ethylanilino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801752
N-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]acetamide
CID 111598250
2-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801800
2-[3-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111801747
2-[3-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801806
2-[3-[2-oxo-2-(3-phenoxyanilino)ethoxy]phenyl]acetamide
CID 48934810
methyl N-[4-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenyl]carbamate
CID 111599050
1-(3-phenoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111597443
2-[(4-methoxyphenyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597475
1-(3-phenoxyphenyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111597441
1-(3-phenoxyphenyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111598509
2-[[amino-(3-phenoxyanilino)methylidene]amino]-N-phenylacetamide
CID 111599308

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenoxy]acetamide (CID 111801782) is 2-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenoxy]acetamide is NC(=O)COc1cccc(C/N=C(\N)Nc2cccc(Oc3ccccc3)c2)c1.
What is the InChIKey of 2-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenoxy]acetamide?
The InChIKey is IKHLCGPNCWLXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c23-21(27)15-28-19-10-4-6-16(12-19)14-25-22(24)26-17-7-5-11-20(13-17)29-18-8-2-1-3-9-18/h1-13H,14-15H2,(H2,23,27)(H3,24,25,26).
What are the key properties of 2-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenoxy]acetamide?
2-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenoxy]acetamide has a molecular weight of 390.44 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[amino-(3-phenoxyanilino)methylidene]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 111801782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).