4-(8-phenoxyoctoxy)benzenecarboximidamide

C21H28N2O2 — CID 10382641

IUPAC4-(8-phenoxyoctoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCCCCCCOc2ccccc2)cc1
InChIInChI=1S/C21H28N2O2/c22-21(23)18-12-14-20(15-13-18)25-17-9-4-2-1-3-8-16-24-19-10-6-5-7-11-19/h5-7,10-15H,1-4,8-9,16-17H2,(H3,22,23)
InChIKeyAIXDOLKTSATPBI-UHFFFAOYSA-N
MW340.47 g/mol
LogP4.77
Rot. Bonds12

About 4-(8-phenoxyoctoxy)benzenecarboximidamide

4-(8-phenoxyoctoxy)benzenecarboximidamide (PubChem CID 10382641) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 4-(8-phenoxyoctoxy)benzenecarboximidamide.

Molecular Properties

Compound Name4-(8-phenoxyoctoxy)benzenecarboximidamide
PubChem CID10382641
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name4-(8-phenoxyoctoxy)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCCCCCCOc2ccccc2)cc1
InChIInChI=1S/C21H28N2O2/c22-21(23)18-12-14-20(15-13-18)25-17-9-4-2-1-3-8-16-24-19-10-6-5-7-11-19/h5-7,10-15H,1-4,8-9,16-17H2,(H3,22,23)
InChIKeyAIXDOLKTSATPBI-UHFFFAOYSA-N
XLogP4.77
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-(8-phenoxyoctoxy)benzenecarboximidamide?
The IUPAC name of 4-(8-phenoxyoctoxy)benzenecarboximidamide (CID 10382641) is 4-(8-phenoxyoctoxy)benzenecarboximidamide.
What is the SMILES notation for 4-(8-phenoxyoctoxy)benzenecarboximidamide?
The canonical SMILES for 4-(8-phenoxyoctoxy)benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCCCCCCCCOc2ccccc2)cc1.
What is the InChIKey of 4-(8-phenoxyoctoxy)benzenecarboximidamide?
The InChIKey is AIXDOLKTSATPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c22-21(23)18-12-14-20(15-13-18)25-17-9-4-2-1-3-8-16-24-19-10-6-5-7-11-19/h5-7,10-15H,1-4,8-9,16-17H2,(H3,22,23).
What are the key properties of 4-(8-phenoxyoctoxy)benzenecarboximidamide?
4-(8-phenoxyoctoxy)benzenecarboximidamide has a molecular weight of 340.47 g/mol, XLogP of 4.77, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-phenoxyoctoxy)benzenecarboximidamide is sourced from PubChem (CID 10382641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).