methyl 3-[4-[2-[(4-carbamimidoylphenyl)methylamino]-1-ethoxy-2-oxoethyl]-3,5-difluorophenyl]benzoate

C26H25F2N3O4 — CID 69290663

IUPACmethyl 3-[4-[2-[(4-carbamimidoylphenyl)methylamino]-1-ethoxy-2-oxoethyl]-3,5-difluorophenyl]benzoate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C(OCC)c2c(F)cc(-c3cccc(C(=O)OC)c3)cc2F)cc1
InChIInChI=1S/C26H25F2N3O4/c1-3-35-23(25(32)31-14-15-7-9-16(10-8-15)24(29)30)22-20(27)12-19(13-21(22)28)17-5-4-6-18(11-17)26(33)34-2/h4-13,23H,3,14H2,1-2H3,(H3,29,30)(H,31,32)
InChIKeyBGEQIMFQNKODQN-UHFFFAOYSA-N
MW481.50 g/mol
LogP4.10
Rot. Bonds9

About methyl 3-[4-[2-[(4-carbamimidoylphenyl)methylamino]-1-ethoxy-2-oxoethyl]-3,5-difluorophenyl]benzoate

methyl 3-[4-[2-[(4-carbamimidoylphenyl)methylamino]-1-ethoxy-2-oxoethyl]-3,5-difluorophenyl]benzoate (PubChem CID 69290663) has the molecular formula C26H25F2N3O4 and a molecular weight of 481.50 g/mol. Its IUPAC name is methyl 3-[4-[2-[(4-carbamimidoylphenyl)methylamino]-1-ethoxy-2-oxoethyl]-3,5-difluorophenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-[(4-carbamimidoylphenyl)methylamino]-1-ethoxy-2-oxoethyl]-3,5-difluorophenyl]benzoate
PubChem CID69290663
Molecular FormulaC26H25F2N3O4
Molecular Weight481.50 g/mol
Exact Mass481.18
IUPAC Namemethyl 3-[4-[2-[(4-carbamimidoylphenyl)methylamino]-1-ethoxy-2-oxoethyl]-3,5-difluorophenyl]benzoate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C(OCC)c2c(F)cc(-c3cccc(C(=O)OC)c3)cc2F)cc1
InChIInChI=1S/C26H25F2N3O4/c1-3-35-23(25(32)31-14-15-7-9-16(10-8-15)24(29)30)22-20(27)12-19(13-21(22)28)17-5-4-6-18(11-17)26(33)34-2/h4-13,23H,3,14H2,1-2H3,(H3,29,30)(H,31,32)
InChIKeyBGEQIMFQNKODQN-UHFFFAOYSA-N
XLogP4.10
TPSA114.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(2R)-2-[4-(2-aminopyrimidin-5-yl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide
CID 10457717
(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-pyridin-2-ylphenyl)-2-ethoxyacetamide;hydrochloride
CID 69291802
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-ethoxy-2,6-difluorophenyl)acetamide;hydrochloride
CID 69290938
(2S)-2-[4-(6-amino-2-pyridinyl)-2,6-difluorophenyl]-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxyacetamide;hydrochloride
CID 69290697
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-phenoxyphenyl)-2-ethoxyacetamide
CID 69288877
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-2-ethoxyacetamide
CID 69290681
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-4-(pyridin-3-ylmethoxy)phenyl]-2-ethoxyacetamide;hydrochloride
CID 69291792
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[2,6-difluoro-3-(3-methylphenoxy)phenyl]-2-ethoxyacetamide
CID 69292097
(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-fluorophenyl)-2-methoxyacetamide
CID 69288846
methyl 2-[2-[2-[(4-carbamimidoylphenyl)methylamino]-1-methoxy-2-oxoethyl]-3-fluorophenoxy]acetate
CID 69290849

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-[(4-carbamimidoylphenyl)methylamino]-1-ethoxy-2-oxoethyl]-3,5-difluorophenyl]benzoate?
The IUPAC name of methyl 3-[4-[2-[(4-carbamimidoylphenyl)methylamino]-1-ethoxy-2-oxoethyl]-3,5-difluorophenyl]benzoate (CID 69290663) is methyl 3-[4-[2-[(4-carbamimidoylphenyl)methylamino]-1-ethoxy-2-oxoethyl]-3,5-difluorophenyl]benzoate.
What is the SMILES notation for methyl 3-[4-[2-[(4-carbamimidoylphenyl)methylamino]-1-ethoxy-2-oxoethyl]-3,5-difluorophenyl]benzoate?
The canonical SMILES for methyl 3-[4-[2-[(4-carbamimidoylphenyl)methylamino]-1-ethoxy-2-oxoethyl]-3,5-difluorophenyl]benzoate is [H]/N=C(\N)c1ccc(CNC(=O)C(OCC)c2c(F)cc(-c3cccc(C(=O)OC)c3)cc2F)cc1.
What is the InChIKey of methyl 3-[4-[2-[(4-carbamimidoylphenyl)methylamino]-1-ethoxy-2-oxoethyl]-3,5-difluorophenyl]benzoate?
The InChIKey is BGEQIMFQNKODQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O4/c1-3-35-23(25(32)31-14-15-7-9-16(10-8-15)24(29)30)22-20(27)12-19(13-21(22)28)17-5-4-6-18(11-17)26(33)34-2/h4-13,23H,3,14H2,1-2H3,(H3,29,30)(H,31,32).
What are the key properties of methyl 3-[4-[2-[(4-carbamimidoylphenyl)methylamino]-1-ethoxy-2-oxoethyl]-3,5-difluorophenyl]benzoate?
methyl 3-[4-[2-[(4-carbamimidoylphenyl)methylamino]-1-ethoxy-2-oxoethyl]-3,5-difluorophenyl]benzoate has a molecular weight of 481.50 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-[(4-carbamimidoylphenyl)methylamino]-1-ethoxy-2-oxoethyl]-3,5-difluorophenyl]benzoate is sourced from PubChem (CID 69290663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).