2-[4,5-diethoxy-2-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid

C21H27N3O7 — CID 22039190

IUPAC2-[4,5-diethoxy-2-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid
SMILESCCOc1cc(OCCO)c(C(Nc2ccc(/C(N)=N/O)cc2)C(=O)O)cc1OCC
InChIInChI=1S/C21H27N3O7/c1-3-29-17-11-15(16(31-10-9-25)12-18(17)30-4-2)19(21(26)27)23-14-7-5-13(6-8-14)20(22)24-28/h5-8,11-12,19,23,25,28H,3-4,9-10H2,1-2H3,(H2,22,24)(H,26,27)
InChIKeyOLHBHSRVQRTBIB-UHFFFAOYSA-N
MW433.46 g/mol
LogP2.19
Rot. Bonds12

About 2-[4,5-diethoxy-2-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid

2-[4,5-diethoxy-2-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid (PubChem CID 22039190) has the molecular formula C21H27N3O7 and a molecular weight of 433.46 g/mol. Its IUPAC name is 2-[4,5-diethoxy-2-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[4,5-diethoxy-2-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid
PubChem CID22039190
Molecular FormulaC21H27N3O7
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Name2-[4,5-diethoxy-2-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid
SMILESCCOc1cc(OCCO)c(C(Nc2ccc(/C(N)=N/O)cc2)C(=O)O)cc1OCC
InChIInChI=1S/C21H27N3O7/c1-3-29-17-11-15(16(31-10-9-25)12-18(17)30-4-2)19(21(26)27)23-14-7-5-13(6-8-14)20(22)24-28/h5-8,11-12,19,23,25,28H,3-4,9-10H2,1-2H3,(H2,22,24)(H,26,27)
InChIKeyOLHBHSRVQRTBIB-UHFFFAOYSA-N
XLogP2.19
TPSA155.86 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.19
H-Bond Donors ≤ 55
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-[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
[(2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]ethyl] acetate
CID 174447925
2-[2-(carboxymethoxy)-4,5-dimethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid
CID 54556550
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
ethyl 2-[4-ethoxy-2-(2-ethoxy-2-oxoethoxy)-5-ethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
CID 57238838
2-(3-ethoxy-4-phenylmethoxyphenyl)-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetic acid
CID 22039038
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
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
CID 22038738

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-diethoxy-2-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid?
The IUPAC name of 2-[4,5-diethoxy-2-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid (CID 22039190) is 2-[4,5-diethoxy-2-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid.
What is the SMILES notation for 2-[4,5-diethoxy-2-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid?
The canonical SMILES for 2-[4,5-diethoxy-2-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid is CCOc1cc(OCCO)c(C(Nc2ccc(/C(N)=N/O)cc2)C(=O)O)cc1OCC.
What is the InChIKey of 2-[4,5-diethoxy-2-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid?
The InChIKey is OLHBHSRVQRTBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O7/c1-3-29-17-11-15(16(31-10-9-25)12-18(17)30-4-2)19(21(26)27)23-14-7-5-13(6-8-14)20(22)24-28/h5-8,11-12,19,23,25,28H,3-4,9-10H2,1-2H3,(H2,22,24)(H,26,27).
What are the key properties of 2-[4,5-diethoxy-2-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid?
2-[4,5-diethoxy-2-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid has a molecular weight of 433.46 g/mol, XLogP of 2.19, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-diethoxy-2-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid is sourced from PubChem (CID 22039190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).