4-[[[5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]amino]methyl]benzenecarboximidamide

C23H26N6O2 — CID 58636867

IUPAC4-[[[5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CNc2cnc(C)c(OCc3ccc(/C(N)=N/[H])cc3)c2CO)cc1
InChIInChI=1S/C23H26N6O2/c1-14-21(31-13-16-4-8-18(9-5-16)23(26)27)19(12-30)20(11-28-14)29-10-15-2-6-17(7-3-15)22(24)25/h2-9,11,29-30H,10,12-13H2,1H3,(H3,24,25)(H3,26,27)
InChIKeyZELGIMZLQIBIOY-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.64
Rot. Bonds9

About 4-[[[5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]amino]methyl]benzenecarboximidamide

4-[[[5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]amino]methyl]benzenecarboximidamide (PubChem CID 58636867) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 4-[[[5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[[5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]amino]methyl]benzenecarboximidamide
PubChem CID58636867
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name4-[[[5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CNc2cnc(C)c(OCc3ccc(/C(N)=N/[H])cc3)c2CO)cc1
InChIInChI=1S/C23H26N6O2/c1-14-21(31-13-16-4-8-18(9-5-16)23(26)27)19(12-30)20(11-28-14)29-10-15-2-6-17(7-3-15)22(24)25/h2-9,11,29-30H,10,12-13H2,1H3,(H3,24,25)(H3,26,27)
InChIKeyZELGIMZLQIBIOY-UHFFFAOYSA-N
XLogP2.64
TPSA154.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 52.64
H-Bond Donors ≤ 56
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

5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methylpyridine-3-carboxamide
CID 68644431
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
4-[4-[(4,6-dimethyl-5-phenylmethoxy-3-pyridinyl)methylamino]phenyl]benzonitrile;4-[4-[(5-hydroxy-4,6-dimethyl-3-pyridinyl)methylamino]phenyl]benzenecarboximidamide
CID 158846449
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
[4-(hydroxymethyl)-6-methyl-5-phenylmethoxy-3-pyridinyl]methanol
CID 820399
4-(hydroxymethyl)benzenecarboximidamide;hydrochloride
CID 15597453
4-[(4-iodophenyl)methoxy]-3,5-dimethylbenzenecarboximidamide
CID 65476998
6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-3-hydroxy-2-methyl-4-pyridinyl]methylamino]hexanoic acid;6-[[5-[[4-(4-carbamimidoylphenyl)anilino]methyl]-2-methyl-3-phenylmethoxy-4-pyridinyl]methylamino]hexanoic acid
CID 158590534

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]amino]methyl]benzenecarboximidamide?
The IUPAC name of 4-[[[5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]amino]methyl]benzenecarboximidamide (CID 58636867) is 4-[[[5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[[5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]amino]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[[[5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]amino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CNc2cnc(C)c(OCc3ccc(/C(N)=N/[H])cc3)c2CO)cc1.
What is the InChIKey of 4-[[[5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]amino]methyl]benzenecarboximidamide?
The InChIKey is ZELGIMZLQIBIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-14-21(31-13-16-4-8-18(9-5-16)23(26)27)19(12-30)20(11-28-14)29-10-15-2-6-17(7-3-15)22(24)25/h2-9,11,29-30H,10,12-13H2,1H3,(H3,24,25)(H3,26,27).
What are the key properties of 4-[[[5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]amino]methyl]benzenecarboximidamide?
4-[[[5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]amino]methyl]benzenecarboximidamide has a molecular weight of 418.50 g/mol, XLogP of 2.64, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-[(4-carbamimidoylphenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 58636867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).