3-[[3-[(3-carbamimidoylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]benzenecarboximidamide

C19H20N6O — CID 19689343

IUPAC3-[[3-[(3-carbamimidoylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Cn2ccn(Cc3cccc(/C(N)=N/[H])c3)c2=O)c1
InChIInChI=1S/C19H20N6O/c20-17(21)15-5-1-3-13(9-15)11-24-7-8-25(19(24)26)12-14-4-2-6-16(10-14)18(22)23/h1-10H,11-12H2,(H3,20,21)(H3,22,23)
InChIKeyXEVXFPDFUHIGTR-UHFFFAOYSA-N
MW348.41 g/mol
LogP1.31
Rot. Bonds6

About 3-[[3-[(3-carbamimidoylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]benzenecarboximidamide

3-[[3-[(3-carbamimidoylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]benzenecarboximidamide (PubChem CID 19689343) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is 3-[[3-[(3-carbamimidoylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[3-[(3-carbamimidoylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]benzenecarboximidamide
PubChem CID19689343
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name3-[[3-[(3-carbamimidoylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Cn2ccn(Cc3cccc(/C(N)=N/[H])c3)c2=O)c1
InChIInChI=1S/C19H20N6O/c20-17(21)15-5-1-3-13(9-15)11-24-7-8-25(19(24)26)12-14-4-2-6-16(10-14)18(22)23/h1-10H,11-12H2,(H3,20,21)(H3,22,23)
InChIKeyXEVXFPDFUHIGTR-UHFFFAOYSA-N
XLogP1.31
TPSA126.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.31
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

3-[(4-methylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24711714
3-(benzimidazol-1-ylmethyl)benzenecarboximidamide;trihydrochloride
CID 47002397
3-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzoic acid
CID 80579232
3-[[2-(3,5-difluorophenyl)imidazol-1-yl]methyl]benzenecarboximidamide
CID 82559847
1,3-bis[(3-carbamimidoylphenyl)methyl]-5-ethyl-2-oxoimidazole-4-carboxylic acid
CID 54572868
3-[[2-(1,3-thiazol-2-ylmethyl)imidazol-1-yl]methyl]benzenecarboximidamide
CID 82558265
3-(3-carbamimidoylphenyl)-2-iminopropanamide
CID 87674720
3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 114593539
3-[(2,6-dimethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24708310
3-[(2-oxo-3-propylimidazol-1-yl)methyl]benzoic acid
CID 80579769
3-[(4,4-diethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 63158889
3-[(4-ethoxypyrazol-1-yl)methyl]benzenecarboximidamide
CID 114274034

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3-carbamimidoylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[3-[(3-carbamimidoylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]benzenecarboximidamide (CID 19689343) is 3-[[3-[(3-carbamimidoylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[3-[(3-carbamimidoylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[3-[(3-carbamimidoylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(Cn2ccn(Cc3cccc(/C(N)=N/[H])c3)c2=O)c1.
What is the InChIKey of 3-[[3-[(3-carbamimidoylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]benzenecarboximidamide?
The InChIKey is XEVXFPDFUHIGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O/c20-17(21)15-5-1-3-13(9-15)11-24-7-8-25(19(24)26)12-14-4-2-6-16(10-14)18(22)23/h1-10H,11-12H2,(H3,20,21)(H3,22,23).
What are the key properties of 3-[[3-[(3-carbamimidoylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]benzenecarboximidamide?
3-[[3-[(3-carbamimidoylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]benzenecarboximidamide has a molecular weight of 348.41 g/mol, XLogP of 1.31, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(3-carbamimidoylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 19689343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).