methyl 2-[2-[2-[(4-carbamimidoylphenyl)methylamino]-1-methoxy-2-oxoethyl]-3-fluorophenoxy]acetate

C20H22FN3O5 — CID 69290849

IUPACmethyl 2-[2-[2-[(4-carbamimidoylphenyl)methylamino]-1-methoxy-2-oxoethyl]-3-fluorophenoxy]acetate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C(OC)c2c(F)cccc2OCC(=O)OC)cc1
InChIInChI=1S/C20H22FN3O5/c1-27-16(25)11-29-15-5-3-4-14(21)17(15)18(28-2)20(26)24-10-12-6-8-13(9-7-12)19(22)23/h3-9,18H,10-11H2,1-2H3,(H3,22,23)(H,24,26)
InChIKeyZYZIUVXLUCKJMN-UHFFFAOYSA-N
MW403.41 g/mol
LogP1.67
Rot. Bonds9

About methyl 2-[2-[2-[(4-carbamimidoylphenyl)methylamino]-1-methoxy-2-oxoethyl]-3-fluorophenoxy]acetate

methyl 2-[2-[2-[(4-carbamimidoylphenyl)methylamino]-1-methoxy-2-oxoethyl]-3-fluorophenoxy]acetate (PubChem CID 69290849) has the molecular formula C20H22FN3O5 and a molecular weight of 403.41 g/mol. Its IUPAC name is methyl 2-[2-[2-[(4-carbamimidoylphenyl)methylamino]-1-methoxy-2-oxoethyl]-3-fluorophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[(4-carbamimidoylphenyl)methylamino]-1-methoxy-2-oxoethyl]-3-fluorophenoxy]acetate
PubChem CID69290849
Molecular FormulaC20H22FN3O5
Molecular Weight403.41 g/mol
Exact Mass403.15
IUPAC Namemethyl 2-[2-[2-[(4-carbamimidoylphenyl)methylamino]-1-methoxy-2-oxoethyl]-3-fluorophenoxy]acetate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C(OC)c2c(F)cccc2OCC(=O)OC)cc1
InChIInChI=1S/C20H22FN3O5/c1-27-16(25)11-29-15-5-3-4-14(21)17(15)18(28-2)20(26)24-10-12-6-8-13(9-7-12)19(22)23/h3-9,18H,10-11H2,1-2H3,(H3,22,23)(H,24,26)
InChIKeyZYZIUVXLUCKJMN-UHFFFAOYSA-N
XLogP1.67
TPSA123.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-(3-hydroxypropyl)phenyl]-2-methoxyacetamide;hydrochloride
CID 69289945
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2-fluorophenyl)-2-methoxyacetamide
CID 69288846
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(pyridin-4-ylmethoxy)phenyl]-2-methoxyacetamide;dihydrochloride
CID 69291847
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-ethoxy-2,6-difluorophenyl)acetamide;hydrochloride
CID 69290938
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(2-methylpropoxy)phenyl]-2-ethoxyacetamide;hydrochloride
CID 69290475
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2-ethoxyacetamide
CID 69290681
methyl 3-[4-[2-[(4-carbamimidoylphenyl)methylamino]-1-ethoxy-2-oxoethyl]-3,5-difluorophenyl]benzoate
CID 69290663
(2S)-N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide
CID 69290122
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-pyridin-2-ylphenyl)-2-ethoxyacetamide;hydrochloride
CID 69291802
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[4-[3-[3-(dimethylamino)propoxy]phenyl]-2,6-difluorophenyl]-2-ethoxyacetamide
CID 69290964
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-phenoxyphenyl)-2-ethoxyacetamide
CID 69288877
(2S)-N-[[4-carbamimidoyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide
CID 87937032

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[(4-carbamimidoylphenyl)methylamino]-1-methoxy-2-oxoethyl]-3-fluorophenoxy]acetate?
The IUPAC name of methyl 2-[2-[2-[(4-carbamimidoylphenyl)methylamino]-1-methoxy-2-oxoethyl]-3-fluorophenoxy]acetate (CID 69290849) is methyl 2-[2-[2-[(4-carbamimidoylphenyl)methylamino]-1-methoxy-2-oxoethyl]-3-fluorophenoxy]acetate.
What is the SMILES notation for methyl 2-[2-[2-[(4-carbamimidoylphenyl)methylamino]-1-methoxy-2-oxoethyl]-3-fluorophenoxy]acetate?
The canonical SMILES for methyl 2-[2-[2-[(4-carbamimidoylphenyl)methylamino]-1-methoxy-2-oxoethyl]-3-fluorophenoxy]acetate is [H]/N=C(\N)c1ccc(CNC(=O)C(OC)c2c(F)cccc2OCC(=O)OC)cc1.
What is the InChIKey of methyl 2-[2-[2-[(4-carbamimidoylphenyl)methylamino]-1-methoxy-2-oxoethyl]-3-fluorophenoxy]acetate?
The InChIKey is ZYZIUVXLUCKJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O5/c1-27-16(25)11-29-15-5-3-4-14(21)17(15)18(28-2)20(26)24-10-12-6-8-13(9-7-12)19(22)23/h3-9,18H,10-11H2,1-2H3,(H3,22,23)(H,24,26).
What are the key properties of methyl 2-[2-[2-[(4-carbamimidoylphenyl)methylamino]-1-methoxy-2-oxoethyl]-3-fluorophenoxy]acetate?
methyl 2-[2-[2-[(4-carbamimidoylphenyl)methylamino]-1-methoxy-2-oxoethyl]-3-fluorophenoxy]acetate has a molecular weight of 403.41 g/mol, XLogP of 1.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[(4-carbamimidoylphenyl)methylamino]-1-methoxy-2-oxoethyl]-3-fluorophenoxy]acetate is sourced from PubChem (CID 69290849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).