3-[3-(4-carbamimidoylphenoxy)-2-hydroxypropoxy]benzenecarboximidamide

C17H20N4O3 — CID 141009968

IUPAC3-[3-(4-carbamimidoylphenoxy)-2-hydroxypropoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCC(O)COc2cccc(/C(N)=N/[H])c2)cc1
InChIInChI=1S/C17H20N4O3/c18-16(19)11-4-6-14(7-5-11)23-9-13(22)10-24-15-3-1-2-12(8-15)17(20)21/h1-8,13,22H,9-10H2,(H3,18,19)(H3,20,21)
InChIKeyCBVURCMCTDGNAL-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.07
Rot. Bonds8

About 3-[3-(4-carbamimidoylphenoxy)-2-hydroxypropoxy]benzenecarboximidamide

3-[3-(4-carbamimidoylphenoxy)-2-hydroxypropoxy]benzenecarboximidamide (PubChem CID 141009968) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-[3-(4-carbamimidoylphenoxy)-2-hydroxypropoxy]benzenecarboximidamide.

Molecular Properties

Compound Name3-[3-(4-carbamimidoylphenoxy)-2-hydroxypropoxy]benzenecarboximidamide
PubChem CID141009968
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name3-[3-(4-carbamimidoylphenoxy)-2-hydroxypropoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCC(O)COc2cccc(/C(N)=N/[H])c2)cc1
InChIInChI=1S/C17H20N4O3/c18-16(19)11-4-6-14(7-5-11)23-9-13(22)10-24-15-3-1-2-12(8-15)17(20)21/h1-8,13,22H,9-10H2,(H3,18,19)(H3,20,21)
InChIKeyCBVURCMCTDGNAL-UHFFFAOYSA-N
XLogP1.07
TPSA138.43 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.07
H-Bond Donors ≤ 55
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-(2-phenoxyethoxy)benzenecarboximidamide;hydrochloride
CID 82253521
4-[3-[2-[[3-(4-carbamimidoylphenoxy)-2-hydroxypropyl]amino]ethylamino]-2-hydroxypropoxy]benzenecarboximidamide;hydrochloride
CID 67131863
4-[2-(3-methoxyphenoxy)ethoxy]benzenecarboximidamide
CID 61299239
3-[3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidamide
CID 10238663
3-(cyclopropylmethoxymethoxy)benzenecarboximidamide
CID 106929697
3-[2-(dimethylamino)ethoxy]benzenecarboximidamide
CID 24702581
3-(cyclobutylmethoxy)benzenecarboximidamide
CID 42656936
3-[[3-(4-carbamimidoylphenyl)-5-hydroxyphenyl]methoxy]benzenecarboximidamide
CID 173254483
3-(4,4,4-trifluorobutoxy)benzenecarboximidamide
CID 115514127
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593
3-butan-2-yloxybenzenecarboximidamide
CID 42656931
3-[[3-[(3-carbamimidoylphenoxy)methyl]-5-methylphenyl]methoxy]benzenecarboximidamide;dihydrochloride
CID 156508315

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-carbamimidoylphenoxy)-2-hydroxypropoxy]benzenecarboximidamide?
The IUPAC name of 3-[3-(4-carbamimidoylphenoxy)-2-hydroxypropoxy]benzenecarboximidamide (CID 141009968) is 3-[3-(4-carbamimidoylphenoxy)-2-hydroxypropoxy]benzenecarboximidamide.
What is the SMILES notation for 3-[3-(4-carbamimidoylphenoxy)-2-hydroxypropoxy]benzenecarboximidamide?
The canonical SMILES for 3-[3-(4-carbamimidoylphenoxy)-2-hydroxypropoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCC(O)COc2cccc(/C(N)=N/[H])c2)cc1.
What is the InChIKey of 3-[3-(4-carbamimidoylphenoxy)-2-hydroxypropoxy]benzenecarboximidamide?
The InChIKey is CBVURCMCTDGNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c18-16(19)11-4-6-14(7-5-11)23-9-13(22)10-24-15-3-1-2-12(8-15)17(20)21/h1-8,13,22H,9-10H2,(H3,18,19)(H3,20,21).
What are the key properties of 3-[3-(4-carbamimidoylphenoxy)-2-hydroxypropoxy]benzenecarboximidamide?
3-[3-(4-carbamimidoylphenoxy)-2-hydroxypropoxy]benzenecarboximidamide has a molecular weight of 328.37 g/mol, XLogP of 1.07, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-carbamimidoylphenoxy)-2-hydroxypropoxy]benzenecarboximidamide is sourced from PubChem (CID 141009968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).