2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[3-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]acetamide

C23H24FN5O4 — CID 11316953

IUPAC2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[3-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]acetamide
SMILESCCOC(C(=O)NCc1ccc(/C(N)=N/O)c(F)c1)n1cccc(Nc2ccccc2)c1=O
InChIInChI=1S/C23H24FN5O4/c1-2-33-23(21(30)26-14-15-10-11-17(18(24)13-15)20(25)28-32)29-12-6-9-19(22(29)31)27-16-7-4-3-5-8-16/h3-13,23,27,32H,2,14H2,1H3,(H2,25,28)(H,26,30)
InChIKeyIDLYYWOJDXAOPJ-UHFFFAOYSA-N
MW453.47 g/mol
LogP2.68
Rot. Bonds9

About 2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[3-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]acetamide

2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[3-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]acetamide (PubChem CID 11316953) has the molecular formula C23H24FN5O4 and a molecular weight of 453.47 g/mol. Its IUPAC name is 2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[3-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[3-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]acetamide
PubChem CID11316953
Molecular FormulaC23H24FN5O4
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[3-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]acetamide
SMILESCCOC(C(=O)NCc1ccc(/C(N)=N/O)c(F)c1)n1cccc(Nc2ccccc2)c1=O
InChIInChI=1S/C23H24FN5O4/c1-2-33-23(21(30)26-14-15-10-11-17(18(24)13-15)20(25)28-32)29-12-6-9-19(22(29)31)27-16-7-4-3-5-8-16/h3-13,23,27,32H,2,14H2,1H3,(H2,25,28)(H,26,30)
InChIKeyIDLYYWOJDXAOPJ-UHFFFAOYSA-N
XLogP2.68
TPSA130.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

(2S)-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]acetamide
CID 173196491
N-[(3-amino-1H-indazol-6-yl)methyl]-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxyacetamide
CID 11350961
2-(3-anilino-2-oxo-1-pyridinyl)-N-[(4-carbamimidoyl-2,6-difluorophenyl)methyl]-2-ethoxyacetamide
CID 11226076
N-[[2-(2-amino-2-oxoethoxy)-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxyacetamide
CID 72758784
2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxyacetic acid
CID 22064713
2-ethoxy-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide
CID 11440809
N-[(4-carbamimidoylphenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)-2-ethoxyacetamide
CID 11282109
1-benzyl-3-[2-[(E)-N'-hydroxycarbamimidoyl]phenyl]urea
CID 107654444
N-[(3,4-difluorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)pentanamide
CID 76926592
N'-hydroxy-1-[(4-methylphenyl)methyl]-2-oxopyridine-3-carboximidamide
CID 107018124
2-anilino-N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]benzamide
CID 60579710
ethyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate
CID 77050482

Frequently Asked Questions

What is the IUPAC name of 2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[3-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]acetamide?
The IUPAC name of 2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[3-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]acetamide (CID 11316953) is 2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[3-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[3-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[3-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]acetamide is CCOC(C(=O)NCc1ccc(/C(N)=N/O)c(F)c1)n1cccc(Nc2ccccc2)c1=O.
What is the InChIKey of 2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[3-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]acetamide?
The InChIKey is IDLYYWOJDXAOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O4/c1-2-33-23(21(30)26-14-15-10-11-17(18(24)13-15)20(25)28-32)29-12-6-9-19(22(29)31)27-16-7-4-3-5-8-16/h3-13,23,27,32H,2,14H2,1H3,(H2,25,28)(H,26,30).
What are the key properties of 2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[3-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]acetamide?
2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[3-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]acetamide has a molecular weight of 453.47 g/mol, XLogP of 2.68, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[3-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]acetamide is sourced from PubChem (CID 11316953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).