N-[[2-(2-amino-2-oxoethoxy)-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxyacetamide

C25H28N6O6 — CID 72758784

IUPACN-[[2-(2-amino-2-oxoethoxy)-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxyacetamide
SMILESCCOC(C(=O)NCc1ccc(C(N)=NO)cc1OCC(N)=O)n1cccc(Nc2ccccc2)c1=O
InChIInChI=1S/C25H28N6O6/c1-2-36-25(31-12-6-9-19(24(31)34)29-18-7-4-3-5-8-18)23(33)28-14-17-11-10-16(22(27)30-35)13-20(17)37-15-21(26)32/h3-13,25,29,35H,2,14-15H2,1H3,(H2,26,32)(H2,27,30)(H,28,33)
InChIKeyQXIOOMYHFMMECX-UHFFFAOYSA-N
MW508.54 g/mol
LogP1.40
Rot. Bonds12

About N-[[2-(2-amino-2-oxoethoxy)-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxyacetamide

N-[[2-(2-amino-2-oxoethoxy)-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxyacetamide (PubChem CID 72758784) has the molecular formula C25H28N6O6 and a molecular weight of 508.54 g/mol. Its IUPAC name is N-[[2-(2-amino-2-oxoethoxy)-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxyacetamide.

Molecular Properties

Compound NameN-[[2-(2-amino-2-oxoethoxy)-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxyacetamide
PubChem CID72758784
Molecular FormulaC25H28N6O6
Molecular Weight508.54 g/mol
Exact Mass508.21
IUPAC NameN-[[2-(2-amino-2-oxoethoxy)-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxyacetamide
SMILESCCOC(C(=O)NCc1ccc(C(N)=NO)cc1OCC(N)=O)n1cccc(Nc2ccccc2)c1=O
InChIInChI=1S/C25H28N6O6/c1-2-36-25(31-12-6-9-19(24(31)34)29-18-7-4-3-5-8-18)23(33)28-14-17-11-10-16(22(27)30-35)13-20(17)37-15-21(26)32/h3-13,25,29,35H,2,14-15H2,1H3,(H2,26,32)(H2,27,30)(H,28,33)
InChIKeyQXIOOMYHFMMECX-UHFFFAOYSA-N
XLogP1.40
TPSA183.29 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.54
LogP ≤ 51.40
H-Bond Donors ≤ 55
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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Related Compounds

(2S)-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]acetamide
CID 173196491
2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxy-N-[[3-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]acetamide
CID 11316953
2-(3-anilino-2-oxo-1-pyridinyl)-N-[(4-carbamimidoyl-2,6-difluorophenyl)methyl]-2-ethoxyacetamide
CID 11226076
2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxyacetic acid
CID 22064713
N-[(3-amino-1H-indazol-6-yl)methyl]-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxyacetamide
CID 11350961
acetic acid;N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-2-ethoxy-2-(4-methyl-1,3-dioxoisoindol-2-yl)acetamide
CID 11237829
N-[[2-(2-amino-2-oxoethoxy)-4-cyanophenyl]methyl]-2-ethoxy-2-(7-methyl-3-oxo-1H-isoindol-2-yl)acetamide
CID 22064659
2-ethoxy-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide
CID 11440809
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]benzamide;hydrochloride
CID 69342794
N'-hydroxy-4-methyl-3-[2-(2-oxo-1-pyridinyl)ethoxy]benzenecarboximidamide
CID 107656907
N-[2-[(4-ethoxybenzoyl)amino]phenyl]-3-(N'-hydroxycarbamimidoyl)benzamide
CID 85199807
ethyl 2-[4-ethoxy-2-(2-ethoxy-2-oxoethoxy)-5-ethylphenyl]-2-[4-(N'-hydroxycarbamimidoyl)anilino]acetate
CID 57238838

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-amino-2-oxoethoxy)-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxyacetamide?
The IUPAC name of N-[[2-(2-amino-2-oxoethoxy)-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxyacetamide (CID 72758784) is N-[[2-(2-amino-2-oxoethoxy)-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxyacetamide.
What is the SMILES notation for N-[[2-(2-amino-2-oxoethoxy)-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxyacetamide?
The canonical SMILES for N-[[2-(2-amino-2-oxoethoxy)-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxyacetamide is CCOC(C(=O)NCc1ccc(C(N)=NO)cc1OCC(N)=O)n1cccc(Nc2ccccc2)c1=O.
What is the InChIKey of N-[[2-(2-amino-2-oxoethoxy)-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxyacetamide?
The InChIKey is QXIOOMYHFMMECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O6/c1-2-36-25(31-12-6-9-19(24(31)34)29-18-7-4-3-5-8-18)23(33)28-14-17-11-10-16(22(27)30-35)13-20(17)37-15-21(26)32/h3-13,25,29,35H,2,14-15H2,1H3,(H2,26,32)(H2,27,30)(H,28,33).
What are the key properties of N-[[2-(2-amino-2-oxoethoxy)-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxyacetamide?
N-[[2-(2-amino-2-oxoethoxy)-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxyacetamide has a molecular weight of 508.54 g/mol, XLogP of 1.40, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-amino-2-oxoethoxy)-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxyacetamide is sourced from PubChem (CID 72758784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).