1-(2,4-diamino-3-phenoxyphenyl)-2-methoxyethanone

C15H16N2O3 — CID 154345418

IUPAC1-(2,4-diamino-3-phenoxyphenyl)-2-methoxyethanone
SMILESCOCC(=O)c1ccc(N)c(Oc2ccccc2)c1N
InChIInChI=1S/C15H16N2O3/c1-19-9-13(18)11-7-8-12(16)15(14(11)17)20-10-5-3-2-4-6-10/h2-8H,9,16-17H2,1H3
InChIKeyIARYDHCCEKTGDM-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.47
Rot. Bonds5

About 1-(2,4-diamino-3-phenoxyphenyl)-2-methoxyethanone

1-(2,4-diamino-3-phenoxyphenyl)-2-methoxyethanone (PubChem CID 154345418) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-(2,4-diamino-3-phenoxyphenyl)-2-methoxyethanone.

Molecular Properties

Compound Name1-(2,4-diamino-3-phenoxyphenyl)-2-methoxyethanone
PubChem CID154345418
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name1-(2,4-diamino-3-phenoxyphenyl)-2-methoxyethanone
SMILESCOCC(=O)c1ccc(N)c(Oc2ccccc2)c1N
InChIInChI=1S/C15H16N2O3/c1-19-9-13(18)11-7-8-12(16)15(14(11)17)20-10-5-3-2-4-6-10/h2-8H,9,16-17H2,1H3
InChIKeyIARYDHCCEKTGDM-UHFFFAOYSA-N
XLogP2.47
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-1-(2-methyl-4-phenoxyphenyl)ethanone
CID 82051086
1-(3-amino-2-methylphenyl)-2-methoxyethanone
CID 116604310
methyl (2R)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methoxypropanoate
CID 90972320
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-methoxypropanoate
CID 59948439
4-amino-3-phenoxy-2-(pyridine-2-carbonylamino)benzoic acid
CID 67044172
1-(2-amino-5-phenoxyphenyl)-3-methylbutan-1-one
CID 83988037
methyl 3-amino-2-(2-phenoxyethoxy)benzoate
CID 115935668
1-[2-(2-aminoethyl)phenyl]-2-methoxyethanone
CID 116577397
methyl (2S)-2-[(4-aminonaphthalene-1-carbonyl)amino]-3-phenylpropanoate
CID 59949188
2-methoxy-1-(2-methylquinolin-4-yl)ethanone
CID 105115074
[3-amino-2-[4-(2-amino-6-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 19828743
2-[(4-aminonaphthalene-1-carbonyl)amino]acetic acid
CID 164662945

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-diamino-3-phenoxyphenyl)-2-methoxyethanone?
The IUPAC name of 1-(2,4-diamino-3-phenoxyphenyl)-2-methoxyethanone (CID 154345418) is 1-(2,4-diamino-3-phenoxyphenyl)-2-methoxyethanone.
What is the SMILES notation for 1-(2,4-diamino-3-phenoxyphenyl)-2-methoxyethanone?
The canonical SMILES for 1-(2,4-diamino-3-phenoxyphenyl)-2-methoxyethanone is COCC(=O)c1ccc(N)c(Oc2ccccc2)c1N.
What is the InChIKey of 1-(2,4-diamino-3-phenoxyphenyl)-2-methoxyethanone?
The InChIKey is IARYDHCCEKTGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-19-9-13(18)11-7-8-12(16)15(14(11)17)20-10-5-3-2-4-6-10/h2-8H,9,16-17H2,1H3.
What are the key properties of 1-(2,4-diamino-3-phenoxyphenyl)-2-methoxyethanone?
1-(2,4-diamino-3-phenoxyphenyl)-2-methoxyethanone has a molecular weight of 272.30 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-diamino-3-phenoxyphenyl)-2-methoxyethanone is sourced from PubChem (CID 154345418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).