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

C23H30FN3O5 — CID 90942637

IUPACbutyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
SMILESCCCCOC(=O)C(Nc1ccc(C(N)=NO)cc1)c1cc(OCC)cc(OCC)c1F
InChIInChI=1S/C23H30FN3O5/c1-4-7-12-32-23(28)21(26-16-10-8-15(9-11-16)22(25)27-29)18-13-17(30-5-2)14-19(20(18)24)31-6-3/h8-11,13-14,21,26,29H,4-7,12H2,1-3H3,(H2,25,27)
InChIKeyRQIGLBUIHSQYMA-UHFFFAOYSA-N
MW447.51 g/mol
LogP4.21
Rot. Bonds12

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

butyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate (PubChem CID 90942637) has the molecular formula C23H30FN3O5 and a molecular weight of 447.51 g/mol. Its IUPAC name is butyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate.

Molecular Properties

Compound Namebutyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
PubChem CID90942637
Molecular FormulaC23H30FN3O5
Molecular Weight447.51 g/mol
Exact Mass447.22
IUPAC Namebutyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
SMILESCCCCOC(=O)C(Nc1ccc(C(N)=NO)cc1)c1cc(OCC)cc(OCC)c1F
InChIInChI=1S/C23H30FN3O5/c1-4-7-12-32-23(28)21(26-16-10-8-15(9-11-16)22(25)27-29)18-13-17(30-5-2)14-19(20(18)24)31-6-3/h8-11,13-14,21,26,29H,4-7,12H2,1-3H3,(H2,25,27)
InChIKeyRQIGLBUIHSQYMA-UHFFFAOYSA-N
XLogP4.21
TPSA115.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
ethyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-[(Z)-N'-(4-fluorophenoxy)carbonylcarbamimidoyl]anilino]acetate
CID 15967044
ethyl (2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
CID 90917210
propan-2-yl 2-(4-cyanoanilino)-2-(3,5-diethoxy-2-fluorophenyl)acetate
CID 70003110
2-[2-(2-amino-2-oxoethoxy)-5-ethoxyphenyl]-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetate
CID 22039483
2-[4,5-diethoxy-2-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid
CID 22039190
ethyl 2-[4-ethoxy-2-(2-ethoxy-2-oxoethoxy)-5-ethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
CID 57238838
[1-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]propan-2-yl] acetate
CID 152712038
2-[4,5-diethoxy-2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-methoxy-2-oxoethyl]phenoxy]-2-methylpropanoate
CID 22040222
ethyl 2-[4-(N'-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate
CID 70002229
[(2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]ethyl] acetate
CID 174447925
5-[4-ethoxy-2-[2-ethoxy-1-[4-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]anilino]-2-oxoethyl]phenoxy]pentanoic acid
CID 22040031

Frequently Asked Questions

What is the IUPAC name of butyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate?
The IUPAC name of butyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate (CID 90942637) is butyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate.
What is the SMILES notation for butyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate?
The canonical SMILES for butyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate is CCCCOC(=O)C(Nc1ccc(C(N)=NO)cc1)c1cc(OCC)cc(OCC)c1F.
What is the InChIKey of butyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate?
The InChIKey is RQIGLBUIHSQYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O5/c1-4-7-12-32-23(28)21(26-16-10-8-15(9-11-16)22(25)27-29)18-13-17(30-5-2)14-19(20(18)24)31-6-3/h8-11,13-14,21,26,29H,4-7,12H2,1-3H3,(H2,25,27).
What are the key properties of butyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate?
butyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate has a molecular weight of 447.51 g/mol, XLogP of 4.21, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate is sourced from PubChem (CID 90942637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).