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

C24H24F2N4O3 — CID 10994091

IUPAC3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-diethylbenzamide
SMILES[H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(C(=O)N(CC)CC)c3)c(F)c(C)c2F)c1
InChIInChI=1S/C24H24F2N4O3/c1-4-30(5-2)24(31)16-9-7-11-18(13-16)33-23-20(26)14(3)19(25)22(29-23)32-17-10-6-8-15(12-17)21(27)28/h6-13H,4-5H2,1-3H3,(H3,27,28)
InChIKeyKKDXXYCLOBEGKD-UHFFFAOYSA-N
MW454.48 g/mol
LogP5.02
Rot. Bonds8

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

3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-diethylbenzamide (PubChem CID 10994091) has the molecular formula C24H24F2N4O3 and a molecular weight of 454.48 g/mol. Its IUPAC name is 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-diethylbenzamide.

Molecular Properties

Compound Name3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-diethylbenzamide
PubChem CID10994091
Molecular FormulaC24H24F2N4O3
Molecular Weight454.48 g/mol
Exact Mass454.18
IUPAC Name3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-diethylbenzamide
SMILES[H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(C(=O)N(CC)CC)c3)c(F)c(C)c2F)c1
InChIInChI=1S/C24H24F2N4O3/c1-4-30(5-2)24(31)16-9-7-11-18(13-16)33-23-20(26)14(3)19(25)22(29-23)32-17-10-6-8-15(12-17)21(27)28/h6-13H,4-5H2,1-3H3,(H3,27,28)
InChIKeyKKDXXYCLOBEGKD-UHFFFAOYSA-N
XLogP5.02
TPSA101.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.02
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 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-diethylbenzamide?
The IUPAC name of 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-diethylbenzamide (CID 10994091) is 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-diethylbenzamide.
What is the SMILES notation for 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-diethylbenzamide?
The canonical SMILES for 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-diethylbenzamide is [H]/N=C(\N)c1cccc(Oc2nc(Oc3cccc(C(=O)N(CC)CC)c3)c(F)c(C)c2F)c1.
What is the InChIKey of 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-diethylbenzamide?
The InChIKey is KKDXXYCLOBEGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O3/c1-4-30(5-2)24(31)16-9-7-11-18(13-16)33-23-20(26)14(3)19(25)22(29-23)32-17-10-6-8-15(12-17)21(27)28/h6-13H,4-5H2,1-3H3,(H3,27,28).
What are the key properties of 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-diethylbenzamide?
3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-diethylbenzamide has a molecular weight of 454.48 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-diethylbenzamide is sourced from PubChem (CID 10994091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).