4-[5-(2-phenylmethoxyphenoxy)pentoxy]benzenecarboximidamide

C25H28N2O3 — CID 19794887

IUPAC4-[5-(2-phenylmethoxyphenoxy)pentoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCCCOc2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C25H28N2O3/c26-25(27)21-13-15-22(16-14-21)28-17-7-2-8-18-29-23-11-5-6-12-24(23)30-19-20-9-3-1-4-10-20/h1,3-6,9-16H,2,7-8,17-19H2,(H3,26,27)
InChIKeyAPUUCXCYXYBPTE-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.18
Rot. Bonds12

About 4-[5-(2-phenylmethoxyphenoxy)pentoxy]benzenecarboximidamide

4-[5-(2-phenylmethoxyphenoxy)pentoxy]benzenecarboximidamide (PubChem CID 19794887) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-[5-(2-phenylmethoxyphenoxy)pentoxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-[5-(2-phenylmethoxyphenoxy)pentoxy]benzenecarboximidamide
PubChem CID19794887
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name4-[5-(2-phenylmethoxyphenoxy)pentoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCCCOc2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C25H28N2O3/c26-25(27)21-13-15-22(16-14-21)28-17-7-2-8-18-29-23-11-5-6-12-24(23)30-19-20-9-3-1-4-10-20/h1,3-6,9-16H,2,7-8,17-19H2,(H3,26,27)
InChIKeyAPUUCXCYXYBPTE-UHFFFAOYSA-N
XLogP5.18
TPSA77.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
4-[(2-propoxyphenoxy)methyl]benzenecarboximidamide
CID 24700707
4-[2-(2-methoxyphenoxy)ethoxy]benzenecarboximidamide
CID 61300207
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;platinum(2+);diiodide
CID 10056078
4-[5-(2,3-dimethoxyphenoxy)pentoxy]benzenecarboximidamide
CID 19794906
4-[[4-[(4-carbamimidoylphenoxy)methyl]phenyl]methoxy]benzenecarboximidamide;methane
CID 161112303
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593
4-[3-[benzyl-[3-(4-carbamimidoylphenoxy)propyl]amino]propoxy]benzenecarboximidamide
CID 127042273
4-octoxybenzenecarboximidamide
CID 3302492
4-[5-(4-methylphenoxy)pentoxy]benzenecarboximidamide
CID 143436452
[amino-[4-[5-(4-carbamimidoylphenoxy)pentoxy]phenyl]methylidene]azanium
CID 24848374

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-phenylmethoxyphenoxy)pentoxy]benzenecarboximidamide?
The IUPAC name of 4-[5-(2-phenylmethoxyphenoxy)pentoxy]benzenecarboximidamide (CID 19794887) is 4-[5-(2-phenylmethoxyphenoxy)pentoxy]benzenecarboximidamide.
What is the SMILES notation for 4-[5-(2-phenylmethoxyphenoxy)pentoxy]benzenecarboximidamide?
The canonical SMILES for 4-[5-(2-phenylmethoxyphenoxy)pentoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCCCCCOc2ccccc2OCc2ccccc2)cc1.
What is the InChIKey of 4-[5-(2-phenylmethoxyphenoxy)pentoxy]benzenecarboximidamide?
The InChIKey is APUUCXCYXYBPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c26-25(27)21-13-15-22(16-14-21)28-17-7-2-8-18-29-23-11-5-6-12-24(23)30-19-20-9-3-1-4-10-20/h1,3-6,9-16H,2,7-8,17-19H2,(H3,26,27).
What are the key properties of 4-[5-(2-phenylmethoxyphenoxy)pentoxy]benzenecarboximidamide?
4-[5-(2-phenylmethoxyphenoxy)pentoxy]benzenecarboximidamide has a molecular weight of 404.51 g/mol, XLogP of 5.18, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-phenylmethoxyphenoxy)pentoxy]benzenecarboximidamide is sourced from PubChem (CID 19794887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).