[(2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]ethyl] acetate

C21H26FN3O6 — CID 174447925

IUPAC[(2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]ethyl] acetate
SMILESCCOc1cc([C@@H](COC(C)=O)Nc2ccc(C(N)=NO)cc2)c(F)cc1OCCO
InChIInChI=1S/C21H26FN3O6/c1-3-29-19-10-16(17(22)11-20(19)30-9-8-26)18(12-31-13(2)27)24-15-6-4-14(5-7-15)21(23)25-28/h4-7,10-11,18,24,26,28H,3,8-9,12H2,1-2H3,(H2,23,25)/t18-/m1/s1
InChIKeyOMCWQQZKCDOXHB-GOSISDBHSA-N
MW435.45 g/mol
LogP2.41
Rot. Bonds11

About [(2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]ethyl] acetate

[(2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]ethyl] acetate (PubChem CID 174447925) has the molecular formula C21H26FN3O6 and a molecular weight of 435.45 g/mol. Its IUPAC name is [(2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]ethyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]ethyl] acetate
PubChem CID174447925
Molecular FormulaC21H26FN3O6
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC Name[(2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]ethyl] acetate
SMILESCCOc1cc([C@@H](COC(C)=O)Nc2ccc(C(N)=NO)cc2)c(F)cc1OCCO
InChIInChI=1S/C21H26FN3O6/c1-3-29-19-10-16(17(22)11-20(19)30-9-8-26)18(12-31-13(2)27)24-15-6-4-14(5-7-15)21(23)25-28/h4-7,10-11,18,24,26,28H,3,8-9,12H2,1-2H3,(H2,23,25)/t18-/m1/s1
InChIKeyOMCWQQZKCDOXHB-GOSISDBHSA-N
XLogP2.41
TPSA135.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 (2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
CID 90917210
2-[4,5-diethoxy-2-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid
CID 22039190
ethyl 2-[4-(N'-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate
CID 70002229
2-[4-[N'-(3,4-dimethoxybenzoyl)carbamimidoyl]anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetic acid
CID 18551843
(2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]anilino]acetic acid
CID 22871022
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
ethyl (2R)-2-[4-(N-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate
CID 149431744
benzyl 2-(4-cyanoanilino)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate
CID 70004559
2-[4,5-diethoxy-2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-methoxy-2-oxoethyl]phenoxy]-2-methylpropanoate
CID 22040222
ethyl (2R)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(ethylcarbamoyloxyhydrazinylidene)methyl]anilino]acetate
CID 70003925
ethyl 2-[4-ethoxy-2-(2-ethoxy-2-oxoethoxy)-5-ethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
CID 57238838

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]ethyl] acetate?
The IUPAC name of [(2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]ethyl] acetate (CID 174447925) is [(2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]ethyl] acetate.
What is the SMILES notation for [(2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]ethyl] acetate?
The canonical SMILES for [(2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]ethyl] acetate is CCOc1cc([C@@H](COC(C)=O)Nc2ccc(C(N)=NO)cc2)c(F)cc1OCCO.
What is the InChIKey of [(2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]ethyl] acetate?
The InChIKey is OMCWQQZKCDOXHB-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26FN3O6/c1-3-29-19-10-16(17(22)11-20(19)30-9-8-26)18(12-31-13(2)27)24-15-6-4-14(5-7-15)21(23)25-28/h4-7,10-11,18,24,26,28H,3,8-9,12H2,1-2H3,(H2,23,25)/t18-/m1/s1.
What are the key properties of [(2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]ethyl] acetate?
[(2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]ethyl] acetate has a molecular weight of 435.45 g/mol, XLogP of 2.41, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]ethyl] acetate is sourced from PubChem (CID 174447925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).