ethyl 2-[4-ethoxy-2-(2-ethoxy-2-oxoethoxy)-5-ethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate

C25H33N3O7 — CID 57238838

IUPACethyl 2-[4-ethoxy-2-(2-ethoxy-2-oxoethoxy)-5-ethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
SMILESCCOC(=O)COc1cc(OCC)c(CC)cc1C(Nc1ccc(C(N)=NO)cc1)C(=O)OCC
InChIInChI=1S/C25H33N3O7/c1-5-16-13-19(21(14-20(16)32-6-2)35-15-22(29)33-7-3)23(25(30)34-8-4)27-18-11-9-17(10-12-18)24(26)28-31/h9-14,23,27,31H,5-8,15H2,1-4H3,(H2,26,28)
InChIKeyRIHMBODNGHFIMT-UHFFFAOYSA-N
MW487.55 g/mol
LogP3.40
Rot. Bonds13

About ethyl 2-[4-ethoxy-2-(2-ethoxy-2-oxoethoxy)-5-ethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate

ethyl 2-[4-ethoxy-2-(2-ethoxy-2-oxoethoxy)-5-ethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate (PubChem CID 57238838) has the molecular formula C25H33N3O7 and a molecular weight of 487.55 g/mol. Its IUPAC name is ethyl 2-[4-ethoxy-2-(2-ethoxy-2-oxoethoxy)-5-ethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-ethoxy-2-(2-ethoxy-2-oxoethoxy)-5-ethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
PubChem CID57238838
Molecular FormulaC25H33N3O7
Molecular Weight487.55 g/mol
Exact Mass487.23
IUPAC Nameethyl 2-[4-ethoxy-2-(2-ethoxy-2-oxoethoxy)-5-ethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
SMILESCCOC(=O)COc1cc(OCC)c(CC)cc1C(Nc1ccc(C(N)=NO)cc1)C(=O)OCC
InChIInChI=1S/C25H33N3O7/c1-5-16-13-19(21(14-20(16)32-6-2)35-15-22(29)33-7-3)23(25(30)34-8-4)27-18-11-9-17(10-12-18)24(26)28-31/h9-14,23,27,31H,5-8,15H2,1-4H3,(H2,26,28)
InChIKeyRIHMBODNGHFIMT-UHFFFAOYSA-N
XLogP3.40
TPSA141.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-ethoxy-2-(2-ethoxy-2-oxoethoxy)-5-ethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate?
The IUPAC name of ethyl 2-[4-ethoxy-2-(2-ethoxy-2-oxoethoxy)-5-ethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate (CID 57238838) is ethyl 2-[4-ethoxy-2-(2-ethoxy-2-oxoethoxy)-5-ethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate.
What is the SMILES notation for ethyl 2-[4-ethoxy-2-(2-ethoxy-2-oxoethoxy)-5-ethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate?
The canonical SMILES for ethyl 2-[4-ethoxy-2-(2-ethoxy-2-oxoethoxy)-5-ethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate is CCOC(=O)COc1cc(OCC)c(CC)cc1C(Nc1ccc(C(N)=NO)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[4-ethoxy-2-(2-ethoxy-2-oxoethoxy)-5-ethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate?
The InChIKey is RIHMBODNGHFIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O7/c1-5-16-13-19(21(14-20(16)32-6-2)35-15-22(29)33-7-3)23(25(30)34-8-4)27-18-11-9-17(10-12-18)24(26)28-31/h9-14,23,27,31H,5-8,15H2,1-4H3,(H2,26,28).
What are the key properties of ethyl 2-[4-ethoxy-2-(2-ethoxy-2-oxoethoxy)-5-ethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate?
ethyl 2-[4-ethoxy-2-(2-ethoxy-2-oxoethoxy)-5-ethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate has a molecular weight of 487.55 g/mol, XLogP of 3.40, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-ethoxy-2-(2-ethoxy-2-oxoethoxy)-5-ethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate is sourced from PubChem (CID 57238838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).