5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methylpyridine-3-carboxamide

C16H18N4O3 — CID 68644431

IUPAC5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methylpyridine-3-carboxamide
SMILES[H]/N=C(\N)c1ccc(COc2c(C)ncc(C(N)=O)c2CO)cc1
InChIInChI=1S/C16H18N4O3/c1-9-14(13(7-21)12(6-20-9)16(19)22)23-8-10-2-4-11(5-3-10)15(17)18/h2-6,21H,7-8H2,1H3,(H3,17,18)(H2,19,22)
InChIKeyHLIWSTRVGNRZAH-UHFFFAOYSA-N
MW314.35 g/mol
LogP0.84
Rot. Bonds6

About 5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methylpyridine-3-carboxamide

5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methylpyridine-3-carboxamide (PubChem CID 68644431) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methylpyridine-3-carboxamide
PubChem CID68644431
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methylpyridine-3-carboxamide
SMILES[H]/N=C(\N)c1ccc(COc2c(C)ncc(C(N)=O)c2CO)cc1
InChIInChI=1S/C16H18N4O3/c1-9-14(13(7-21)12(6-20-9)16(19)22)23-8-10-2-4-11(5-3-10)15(17)18/h2-6,21H,7-8H2,1H3,(H3,17,18)(H2,19,22)
InChIKeyHLIWSTRVGNRZAH-UHFFFAOYSA-N
XLogP0.84
TPSA135.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 50.84
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

4-[[[5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]amino]methyl]benzenecarboximidamide
CID 58636867
4-[[5-[[[5-(4-carbamimidoylphenyl)-2-pyridinyl]amino]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide;methane
CID 143226423
4-[[5-[(4-carbamimidoylphenoxy)methyl]-2,4-dimethyl-3-pyridinyl]oxymethyl]benzenecarboximidamide
CID 58636840
4-[[5-[(4-carbamimidoylanilino)methyl]-6-cyclopropyl-4-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzenecarboximidamide
CID 11956861
4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane
CID 161112303
N-[[5-[(3-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]-4-(2-sulfamoylphenyl)benzamide
CID 58899110
4-[[3-[(4-carbamimidoylphenyl)methoxy]-5-methoxyphenoxy]methyl]benzenecarboximidamide
CID 156508325
methyl 2-[2-[(4-carbamimidoylphenyl)methoxy]phenyl]benzoate
CID 22626508
[4-(hydroxymethyl)-6-methyl-5-phenylmethoxy-3-pyridinyl]methanol
CID 820399
4-(hydroxymethyl)benzenecarboximidamide;hydrochloride
CID 15597453
4-cyano-N-[[5-[(4-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide
CID 68644479
4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzenecarboximidamide
CID 65476998

Frequently Asked Questions

What is the IUPAC name of 5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methylpyridine-3-carboxamide?
The IUPAC name of 5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methylpyridine-3-carboxamide (CID 68644431) is 5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methylpyridine-3-carboxamide?
The canonical SMILES for 5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methylpyridine-3-carboxamide is [H]/N=C(\N)c1ccc(COc2c(C)ncc(C(N)=O)c2CO)cc1.
What is the InChIKey of 5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methylpyridine-3-carboxamide?
The InChIKey is HLIWSTRVGNRZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-9-14(13(7-21)12(6-20-9)16(19)22)23-8-10-2-4-11(5-3-10)15(17)18/h2-6,21H,7-8H2,1H3,(H3,17,18)(H2,19,22).
What are the key properties of 5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methylpyridine-3-carboxamide?
5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methylpyridine-3-carboxamide has a molecular weight of 314.35 g/mol, XLogP of 0.84, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 68644431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).