4-[[6-[(4-carbamimidoylphenoxy)methyl]-2-pyridinyl]methoxy]benzenecarboximidamide

C21H21N5O2 — CID 58767928

IUPAC4-[[6-[(4-carbamimidoylphenoxy)methyl]-2-pyridinyl]methoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCc2cccc(COc3ccc(/C(N)=N/[H])cc3)n2)cc1
InChIInChI=1S/C21H21N5O2/c22-20(23)14-4-8-18(9-5-14)27-12-16-2-1-3-17(26-16)13-28-19-10-6-15(7-11-19)21(24)25/h1-11H,12-13H2,(H3,22,23)(H3,24,25)
InChIKeyUDMQJIVHWQYKTJ-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.81
Rot. Bonds8

About 4-[[6-[(4-carbamimidoylphenoxy)methyl]-2-pyridinyl]methoxy]benzenecarboximidamide

4-[[6-[(4-carbamimidoylphenoxy)methyl]-2-pyridinyl]methoxy]benzenecarboximidamide (PubChem CID 58767928) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 4-[[6-[(4-carbamimidoylphenoxy)methyl]-2-pyridinyl]methoxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[6-[(4-carbamimidoylphenoxy)methyl]-2-pyridinyl]methoxy]benzenecarboximidamide
PubChem CID58767928
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name4-[[6-[(4-carbamimidoylphenoxy)methyl]-2-pyridinyl]methoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCc2cccc(COc3ccc(/C(N)=N/[H])cc3)n2)cc1
InChIInChI=1S/C21H21N5O2/c22-20(23)14-4-8-18(9-5-14)27-12-16-2-1-3-17(26-16)13-28-19-10-6-15(7-11-19)21(24)25/h1-11H,12-13H2,(H3,22,23)(H3,24,25)
InChIKeyUDMQJIVHWQYKTJ-UHFFFAOYSA-N
XLogP2.81
TPSA131.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.81
H-Bond Donors ≤ 54
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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Related Compounds

2-Methyl-6-(3-p-tolyloxy-prop-1-ynyl)pyridine
CID 11481793
2,6-Bis(phenoxymethyl)pyridine
CID 607867
4-{6-[4-Amino(imino)methylphenoxy]-2-pyridyloxy}phenyl-iminomethanamine
CID 9997816
2-[4-(4-Fluorophenoxy)phenyl]-6-methyl-4-(2-piperidin-1-ylethoxy)pyridine
CID 10179509
2,6-Di[3-amino(imino)methylphenoxy]-3-pyridinamine
CID 10642387
4-{6-[3-Amino(imino)methylphenoxy]-2-pyridyloxy}phenyl-iminomethanamine
CID 10665326
3-{6-[3-Amino(imino)methylphenoxy]-2-pyridyloxy}phenyl-iminomethanamine
CID 10831506
3,3'-[3-(Trifluoromethyl)pyridine-2,6-diyldi(oxy)]bis(benzenecarboxamidine)
CID 10835646
2-Phenoxymethyl-quinoline
CID 13770359
5-[(E)-2-[6-[(E)-2-(3-amino-4-methoxyphenyl)ethenyl]-2-pyridinyl]ethenyl]-2-methoxyaniline
CID 24785163
5-[(E)-2-[6-[(E)-2-[3-(dimethylamino)-4-methoxyphenyl]ethenyl]-2-pyridinyl]ethenyl]-2-methoxy-N,N-dimethylaniline
CID 24785414
2-[5-Methoxy-6-[(4-methoxyphenyl)methyl]-2-pyridinyl]-1-phenylguanidine
CID 44533055

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(4-carbamimidoylphenoxy)methyl]-2-pyridinyl]methoxy]benzenecarboximidamide?
The IUPAC name of 4-[[6-[(4-carbamimidoylphenoxy)methyl]-2-pyridinyl]methoxy]benzenecarboximidamide (CID 58767928) is 4-[[6-[(4-carbamimidoylphenoxy)methyl]-2-pyridinyl]methoxy]benzenecarboximidamide.
What is the SMILES notation for 4-[[6-[(4-carbamimidoylphenoxy)methyl]-2-pyridinyl]methoxy]benzenecarboximidamide?
The canonical SMILES for 4-[[6-[(4-carbamimidoylphenoxy)methyl]-2-pyridinyl]methoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCc2cccc(COc3ccc(/C(N)=N/[H])cc3)n2)cc1.
What is the InChIKey of 4-[[6-[(4-carbamimidoylphenoxy)methyl]-2-pyridinyl]methoxy]benzenecarboximidamide?
The InChIKey is UDMQJIVHWQYKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c22-20(23)14-4-8-18(9-5-14)27-12-16-2-1-3-17(26-16)13-28-19-10-6-15(7-11-19)21(24)25/h1-11H,12-13H2,(H3,22,23)(H3,24,25).
What are the key properties of 4-[[6-[(4-carbamimidoylphenoxy)methyl]-2-pyridinyl]methoxy]benzenecarboximidamide?
4-[[6-[(4-carbamimidoylphenoxy)methyl]-2-pyridinyl]methoxy]benzenecarboximidamide has a molecular weight of 375.43 g/mol, XLogP of 2.81, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(4-carbamimidoylphenoxy)methyl]-2-pyridinyl]methoxy]benzenecarboximidamide is sourced from PubChem (CID 58767928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).