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

C23H22F2N4O4 — CID 11026850

IUPAC3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-5-methoxy-N,N-dimethylbenzamide
SMILES[H]/N=C(\N)c1cccc(Oc2nc(Oc3cc(OC)cc(C(=O)N(C)C)c3)c(F)c(C)c2F)c1
InChIInChI=1S/C23H22F2N4O4/c1-12-18(24)21(32-15-7-5-6-13(8-15)20(26)27)28-22(19(12)25)33-17-10-14(23(30)29(2)3)9-16(11-17)31-4/h5-11H,1-4H3,(H3,26,27)
InChIKeyCEEZQPBILSGNKK-UHFFFAOYSA-N
MW456.45 g/mol
LogP4.25
Rot. Bonds7

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

3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-5-methoxy-N,N-dimethylbenzamide (PubChem CID 11026850) has the molecular formula C23H22F2N4O4 and a molecular weight of 456.45 g/mol. Its IUPAC name is 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-5-methoxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-5-methoxy-N,N-dimethylbenzamide
PubChem CID11026850
Molecular FormulaC23H22F2N4O4
Molecular Weight456.45 g/mol
Exact Mass456.16
IUPAC Name3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-5-methoxy-N,N-dimethylbenzamide
SMILES[H]/N=C(\N)c1cccc(Oc2nc(Oc3cc(OC)cc(C(=O)N(C)C)c3)c(F)c(C)c2F)c1
InChIInChI=1S/C23H22F2N4O4/c1-12-18(24)21(32-15-7-5-6-13(8-15)20(26)27)28-22(19(12)25)33-17-10-14(23(30)29(2)3)9-16(11-17)31-4/h5-11H,1-4H3,(H3,26,27)
InChIKeyCEEZQPBILSGNKK-UHFFFAOYSA-N
XLogP4.25
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2,6-Bis-(3-carbamimidoyl-phenoxy)-isonicotinic acid ethyl ester
CID 10526100
3-[6-(5-Carbamimidoyl-2-methoxy-phenoxy)-3,5-difluoro-4-methyl-pyridin-2-yloxy]-N,N-dimethyl-benzamide
CID 10623670
2,6-Bis-(3-carbamimidoyl-phenoxy)-N-methyl-isonicotinamide
CID 10692579
2,6-Bis-(3-carbamimidoyl-phenoxy)-N,N-dimethyl-nicotinamide
CID 10764466
2,6-Bis(3-amidinophenoxy)pyridine-4-carboxamide
CID 10786604
3-[6-(2-Amino-5-carbamimidoyl-phenoxy)-3,5-difluoro-4-methyl-pyridin-2-yloxy]-N,N-dimethyl-benzamide
CID 10813043
3-{6-[3-Amino(imino)methylphenoxy]-3,5-difluoro-4-methoxy-2-pyridyloxy}phenyl-iminomethanamine
CID 10835535
3-{3,5-Difluoro-4-methyl-6-[3-(piperidine-1-carbonyl)-phenoxy]-pyridin-2-yloxy}-benzamidine
CID 10863579
3-{3,5-Difluoro-4-methyl-6-[3-(pyrrolidine-1-carbonyl)-phenoxy]-pyridin-2-yloxy}-benzamidine
CID 10874086
5-[6-(3-Carbamimidoyl-phenoxy)-3,5-difluoro-4-methyl-pyridin-2-yloxy]-N,N,N'',N''-tetramethyl-isophthalamide
CID 10918066
3-[6-(3-Carbamimidoyl-phenoxy)-3,5-difluoro-4-methyl-pyridin-2-yloxy]-N,N-diethyl-benzamide
CID 10994091
2-{3-[6-(3-Carbamimidoyl-phenoxy)-3,5-difluoro-4-methyl-pyridin-2-yloxy]-phenyl}-acetamide
CID 11004176

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-5-methoxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-5-methoxy-N,N-dimethylbenzamide (CID 11026850) is 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-5-methoxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-5-methoxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-5-methoxy-N,N-dimethylbenzamide is [H]/N=C(\N)c1cccc(Oc2nc(Oc3cc(OC)cc(C(=O)N(C)C)c3)c(F)c(C)c2F)c1.
What is the InChIKey of 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-5-methoxy-N,N-dimethylbenzamide?
The InChIKey is CEEZQPBILSGNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O4/c1-12-18(24)21(32-15-7-5-6-13(8-15)20(26)27)28-22(19(12)25)33-17-10-14(23(30)29(2)3)9-16(11-17)31-4/h5-11H,1-4H3,(H3,26,27).
What are the key properties of 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-5-methoxy-N,N-dimethylbenzamide?
3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-5-methoxy-N,N-dimethylbenzamide has a molecular weight of 456.45 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-5-methoxy-N,N-dimethylbenzamide is sourced from PubChem (CID 11026850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).