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

C21H26FN3O6 — CID 90917210

IUPACethyl (2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
SMILESCCOC(=O)[C@@H](Nc1ccc(C(N)=NO)cc1)c1cc(OCC)c(OCCO)cc1F
InChIInChI=1S/C21H26FN3O6/c1-3-29-17-11-15(16(22)12-18(17)31-10-9-26)19(21(27)30-4-2)24-14-7-5-13(6-8-14)20(23)25-28/h5-8,11-12,19,24,26,28H,3-4,9-10H2,1-2H3,(H2,23,25)/t19-/m0/s1
InChIKeyAWHKSYNTYWNWAP-IBGZPJMESA-N
MW435.45 g/mol
LogP2.41
Rot. Bonds11

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

ethyl (2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate (PubChem CID 90917210) has the molecular formula C21H26FN3O6 and a molecular weight of 435.45 g/mol. Its IUPAC name is ethyl (2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
PubChem CID90917210
Molecular FormulaC21H26FN3O6
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC Nameethyl (2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
SMILESCCOC(=O)[C@@H](Nc1ccc(C(N)=NO)cc1)c1cc(OCC)c(OCCO)cc1F
InChIInChI=1S/C21H26FN3O6/c1-3-29-17-11-15(16(22)12-18(17)31-10-9-26)19(21(27)30-4-2)24-14-7-5-13(6-8-14)20(23)25-28/h5-8,11-12,19,24,26,28H,3-4,9-10H2,1-2H3,(H2,23,25)/t19-/m0/s1
InChIKeyAWHKSYNTYWNWAP-IBGZPJMESA-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 2-[4-(N'-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate
CID 70002229
2-[4,5-diethoxy-2-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid
CID 22039190
[(2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]ethyl] acetate
CID 174447925
ethyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
CID 85326005
2-[4-[N'-(3,4-dimethoxybenzoyl)carbamimidoyl]anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetic acid
CID 18551843
ethyl (2R)-2-[4-(N-benzoylcarbamimidoyl)anilino]-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate
CID 149431744
(2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-(2,2,2-trichloroethoxycarbonyl)carbamimidoyl]anilino]acetic acid
CID 22871022
butyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
CID 90942637
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
2-[4,5-diethoxy-2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-methoxy-2-oxoethyl]phenoxy]-2-methylpropanoate
CID 22040222
benzyl 2-(4-cyanoanilino)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate
CID 70004559

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate?
The IUPAC name of ethyl (2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate (CID 90917210) is ethyl (2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate.
What is the SMILES notation for ethyl (2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate?
The canonical SMILES for ethyl (2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate is CCOC(=O)[C@@H](Nc1ccc(C(N)=NO)cc1)c1cc(OCC)c(OCCO)cc1F.
What is the InChIKey of ethyl (2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate?
The InChIKey is AWHKSYNTYWNWAP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26FN3O6/c1-3-29-17-11-15(16(22)12-18(17)31-10-9-26)19(21(27)30-4-2)24-14-7-5-13(6-8-14)20(23)25-28/h5-8,11-12,19,24,26,28H,3-4,9-10H2,1-2H3,(H2,23,25)/t19-/m0/s1.
What are the key properties of ethyl (2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate?
ethyl (2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]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 ethyl (2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate is sourced from PubChem (CID 90917210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).