2-[2-(2-amino-2-oxoethoxy)-5-ethoxyphenyl]-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetate

C19H21N4O6- — CID 22039483

IUPAC2-[2-(2-amino-2-oxoethoxy)-5-ethoxyphenyl]-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetate
SMILESCCOc1ccc(OCC(N)=O)c(C(Nc2ccc(/C(N)=N\O)cc2)C(=O)[O-])c1
InChIInChI=1S/C19H22N4O6/c1-2-28-13-7-8-15(29-10-16(20)24)14(9-13)17(19(25)26)22-12-5-3-11(4-6-12)18(21)23-27/h3-9,17,22,27H,2,10H2,1H3,(H2,20,24)(H2,21,23)(H,25,26)/p-1
InChIKeyUHSCWLDYEXZAGE-UHFFFAOYSA-M
MW401.40 g/mol
LogP-0.05
Rot. Bonds10

About 2-[2-(2-amino-2-oxoethoxy)-5-ethoxyphenyl]-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetate

2-[2-(2-amino-2-oxoethoxy)-5-ethoxyphenyl]-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetate (PubChem CID 22039483) has the molecular formula C19H21N4O6- and a molecular weight of 401.40 g/mol. Its IUPAC name is 2-[2-(2-amino-2-oxoethoxy)-5-ethoxyphenyl]-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetate.

Molecular Properties

Compound Name2-[2-(2-amino-2-oxoethoxy)-5-ethoxyphenyl]-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetate
PubChem CID22039483
Molecular FormulaC19H21N4O6-
Molecular Weight401.40 g/mol
Exact Mass401.15
IUPAC Name2-[2-(2-amino-2-oxoethoxy)-5-ethoxyphenyl]-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetate
SMILESCCOc1ccc(OCC(N)=O)c(C(Nc2ccc(/C(N)=N\O)cc2)C(=O)[O-])c1
InChIInChI=1S/C19H22N4O6/c1-2-28-13-7-8-15(29-10-16(20)24)14(9-13)17(19(25)26)22-12-5-3-11(4-6-12)18(21)23-27/h3-9,17,22,27H,2,10H2,1H3,(H2,20,24)(H2,21,23)(H,25,26)/p-1
InChIKeyUHSCWLDYEXZAGE-UHFFFAOYSA-M
XLogP-0.05
TPSA172.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 5-0.05
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-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
CID 85326005
2-[4,5-diethoxy-2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]-2-methoxy-2-oxoethyl]phenoxy]-2-methylpropanoate
CID 22040222
butyl 2-(3,5-diethoxy-2-fluorophenyl)-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
CID 90942637
ethyl 2-[4-ethoxy-2-(2-ethoxy-2-oxoethoxy)-5-ethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
CID 57238838
2-[2-(carboxymethoxy)-4,5-dimethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetic acid
CID 54556550
2-[4,5-diethoxy-2-(2-hydroxyethoxy)phenyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]anilino]acetic acid
CID 22039190
2-[4-(2-amino-2-oxoethoxy)-3-propan-2-ylphenyl]-2-(4-cyanoanilino)acetate
CID 22038791
2-(3-ethoxy-4-phenylmethoxyphenyl)-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetic acid
CID 22039038
ethyl (2S)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
CID 90917210
4-(4-ethoxyphenoxy)-N'-hydroxybenzenecarboximidamide
CID 43188257
2-(4-carbamimidoylanilino)-2-[3-(diethylaminomethyl)-5-ethoxyphenyl]acetate;hydrochloride
CID 22039423
2-(4-carbamimidoylanilino)-2-[3-(dimethylamino)-4-ethoxyphenyl]acetate;hydrochloride
CID 22038945

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-amino-2-oxoethoxy)-5-ethoxyphenyl]-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetate?
The IUPAC name of 2-[2-(2-amino-2-oxoethoxy)-5-ethoxyphenyl]-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetate (CID 22039483) is 2-[2-(2-amino-2-oxoethoxy)-5-ethoxyphenyl]-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetate.
What is the SMILES notation for 2-[2-(2-amino-2-oxoethoxy)-5-ethoxyphenyl]-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetate?
The canonical SMILES for 2-[2-(2-amino-2-oxoethoxy)-5-ethoxyphenyl]-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetate is CCOc1ccc(OCC(N)=O)c(C(Nc2ccc(/C(N)=N\O)cc2)C(=O)[O-])c1.
What is the InChIKey of 2-[2-(2-amino-2-oxoethoxy)-5-ethoxyphenyl]-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetate?
The InChIKey is UHSCWLDYEXZAGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H22N4O6/c1-2-28-13-7-8-15(29-10-16(20)24)14(9-13)17(19(25)26)22-12-5-3-11(4-6-12)18(21)23-27/h3-9,17,22,27H,2,10H2,1H3,(H2,20,24)(H2,21,23)(H,25,26)/p-1.
What are the key properties of 2-[2-(2-amino-2-oxoethoxy)-5-ethoxyphenyl]-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetate?
2-[2-(2-amino-2-oxoethoxy)-5-ethoxyphenyl]-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetate has a molecular weight of 401.40 g/mol, XLogP of -0.05, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-amino-2-oxoethoxy)-5-ethoxyphenyl]-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetate is sourced from PubChem (CID 22039483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).