2-[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]phenyl]-N,N-dimethylacetamide

C23H22F2N4O3 — CID 11004693

IUPAC2-[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]phenyl]-N,N-dimethylacetamide
SMILES[H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(CC(=O)N(C)C)c3)c(F)c(C)c2F)c1
InChIInChI=1S/C23H22F2N4O3/c1-13-19(24)22(31-16-8-4-6-14(10-16)11-18(30)29(2)3)28-23(20(13)25)32-17-9-5-7-15(12-17)21(26)27/h4-10,12H,11H2,1-3H3,(H3,26,27)
InChIKeyCYGDYBYYBCFUFR-UHFFFAOYSA-N
MW440.45 g/mol
LogP4.17
Rot. Bonds7

About 2-[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]phenyl]-N,N-dimethylacetamide

2-[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]phenyl]-N,N-dimethylacetamide (PubChem CID 11004693) has the molecular formula C23H22F2N4O3 and a molecular weight of 440.45 g/mol. Its IUPAC name is 2-[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]phenyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]phenyl]-N,N-dimethylacetamide
PubChem CID11004693
Molecular FormulaC23H22F2N4O3
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC Name2-[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]phenyl]-N,N-dimethylacetamide
SMILES[H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(CC(=O)N(C)C)c3)c(F)c(C)c2F)c1
InChIInChI=1S/C23H22F2N4O3/c1-13-19(24)22(31-16-8-4-6-14(10-16)11-18(30)29(2)3)28-23(20(13)25)32-17-9-5-7-15(12-17)21(26)27/h4-10,12H,11H2,1-3H3,(H3,26,27)
InChIKeyCYGDYBYYBCFUFR-UHFFFAOYSA-N
XLogP4.17
TPSA101.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 54.17
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]phenyl]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]phenyl]-N,N-dimethylacetamide (CID 11004693) is 2-[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]phenyl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]phenyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]phenyl]-N,N-dimethylacetamide is [H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(CC(=O)N(C)C)c3)c(F)c(C)c2F)c1.
What is the InChIKey of 2-[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]phenyl]-N,N-dimethylacetamide?
The InChIKey is CYGDYBYYBCFUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O3/c1-13-19(24)22(31-16-8-4-6-14(10-16)11-18(30)29(2)3)28-23(20(13)25)32-17-9-5-7-15(12-17)21(26)27/h4-10,12H,11H2,1-3H3,(H3,26,27).
What are the key properties of 2-[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]phenyl]-N,N-dimethylacetamide?
2-[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]phenyl]-N,N-dimethylacetamide has a molecular weight of 440.45 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]phenyl]-N,N-dimethylacetamide is sourced from PubChem (CID 11004693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).