[1-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]propan-2-yl] acetate

C22H28FN3O5 — CID 152712038

IUPAC[1-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]propan-2-yl] acetate
SMILESCCOc1cc(CC(C)(Nc2ccc(C(N)=NO)cc2)OC(C)=O)c(F)c(OCC)c1
InChIInChI=1S/C22H28FN3O5/c1-5-29-18-11-16(20(23)19(12-18)30-6-2)13-22(4,31-14(3)27)25-17-9-7-15(8-10-17)21(24)26-28/h7-12,25,28H,5-6,13H2,1-4H3,(H2,24,26)
InChIKeyZTUQQYPHZCVLPJ-UHFFFAOYSA-N
MW433.48 g/mol
LogP3.65
Rot. Bonds10

About [1-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]propan-2-yl] acetate

[1-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]propan-2-yl] acetate (PubChem CID 152712038) has the molecular formula C22H28FN3O5 and a molecular weight of 433.48 g/mol. Its IUPAC name is [1-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]propan-2-yl] acetate.

Molecular Properties

Compound Name[1-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]propan-2-yl] acetate
PubChem CID152712038
Molecular FormulaC22H28FN3O5
Molecular Weight433.48 g/mol
Exact Mass433.20
IUPAC Name[1-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]propan-2-yl] acetate
SMILESCCOc1cc(CC(C)(Nc2ccc(C(N)=NO)cc2)OC(C)=O)c(F)c(OCC)c1
InChIInChI=1S/C22H28FN3O5/c1-5-29-18-11-16(20(23)19(12-18)30-6-2)13-22(4,31-14(3)27)25-17-9-7-15(8-10-17)21(24)26-28/h7-12,25,28H,5-6,13H2,1-4H3,(H2,24,26)
InChIKeyZTUQQYPHZCVLPJ-UHFFFAOYSA-N
XLogP3.65
TPSA115.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
CID 85326005
butyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
CID 90942637
4-(4-ethoxyphenoxy)-N'-hydroxybenzenecarboximidamide
CID 43188257
[(2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]ethyl] acetate
CID 174447925
ethyl (2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
CID 90917210
ethyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-[(Z)-N'-(4-fluorophenoxy)carbonylcarbamimidoyl]anilino]acetate
CID 15967044
4-(4-ethoxyphenoxy)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43658351
2-[4,5-diethoxy-2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-methoxy-2-oxoethyl]phenoxy]-2-methylpropanoate
CID 22040222
3-bromo-4-ethoxy-N'-hydroxybenzenecarboximidamide
CID 82799087
4-[(4-bromo-1-tritylimidazol-2-yl)-[(5-ethoxy-2-fluoro-3-propan-2-yloxyphenyl)methyl]amino]-N'-hydroxybenzenecarboximidamide
CID 86607935
2-[2-(2-amino-2-oxoethoxy)-5-ethoxyphenyl]-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetate
CID 22039483
4-ethoxy-N'-hydroxy-3-methoxybenzenecarboximidamide
CID 6014558

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]propan-2-yl] acetate?
The IUPAC name of [1-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]propan-2-yl] acetate (CID 152712038) is [1-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]propan-2-yl] acetate.
What is the SMILES notation for [1-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]propan-2-yl] acetate?
The canonical SMILES for [1-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]propan-2-yl] acetate is CCOc1cc(CC(C)(Nc2ccc(C(N)=NO)cc2)OC(C)=O)c(F)c(OCC)c1.
What is the InChIKey of [1-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]propan-2-yl] acetate?
The InChIKey is ZTUQQYPHZCVLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O5/c1-5-29-18-11-16(20(23)19(12-18)30-6-2)13-22(4,31-14(3)27)25-17-9-7-15(8-10-17)21(24)26-28/h7-12,25,28H,5-6,13H2,1-4H3,(H2,24,26).
What are the key properties of [1-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]propan-2-yl] acetate?
[1-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]propan-2-yl] acetate has a molecular weight of 433.48 g/mol, XLogP of 3.65, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]propan-2-yl] acetate is sourced from PubChem (CID 152712038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).