4-[5-(4,5-difluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide

C21H26F2N2O3 — CID 19794890

IUPAC4-[5-(4,5-difluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCCCOc2cc(F)c(F)cc2OC(C)C)cc1
InChIInChI=1S/C21H26F2N2O3/c1-14(2)28-20-13-18(23)17(22)12-19(20)27-11-5-3-4-10-26-16-8-6-15(7-9-16)21(24)25/h6-9,12-14H,3-5,10-11H2,1-2H3,(H3,24,25)
InChIKeyBKZGHKKVKQMFAA-UHFFFAOYSA-N
MW392.45 g/mol
LogP4.66
Rot. Bonds11

About 4-[5-(4,5-difluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide

4-[5-(4,5-difluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide (PubChem CID 19794890) has the molecular formula C21H26F2N2O3 and a molecular weight of 392.45 g/mol. Its IUPAC name is 4-[5-(4,5-difluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-[5-(4,5-difluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide
PubChem CID19794890
Molecular FormulaC21H26F2N2O3
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name4-[5-(4,5-difluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCCCOc2cc(F)c(F)cc2OC(C)C)cc1
InChIInChI=1S/C21H26F2N2O3/c1-14(2)28-20-13-18(23)17(22)12-19(20)27-11-5-3-4-10-26-16-8-6-15(7-9-16)21(24)25/h6-9,12-14H,3-5,10-11H2,1-2H3,(H3,24,25)
InChIKeyBKZGHKKVKQMFAA-UHFFFAOYSA-N
XLogP4.66
TPSA77.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 54.66
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-(5-fluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide
CID 19794928
4-[5-(5-fluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide;methanesulfonic acid
CID 19794927
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;platinum(2+);diiodide
CID 10056078
4-[5-(4-methylphenoxy)pentoxy]benzenecarboximidamide
CID 143436452
4-octoxybenzenecarboximidamide
CID 3302492
4-butoxybenzenecarboximidamide
CID 3015454
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593
4-[5-[4-(diaminomethyl)phenoxy]pentoxy]benzenecarboximidamide
CID 146331992
[amino-[4-[5-(4-carbamimidoylphenoxy)pentoxy]phenyl]methylidene]azanium
CID 24848374
molecular hydrogen;4-[6-(4-prop-1-en-2-ylphenoxy)hexoxy]benzenecarboximidamide
CID 158279595

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4,5-difluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide?
The IUPAC name of 4-[5-(4,5-difluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide (CID 19794890) is 4-[5-(4,5-difluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide.
What is the SMILES notation for 4-[5-(4,5-difluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide?
The canonical SMILES for 4-[5-(4,5-difluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCCCCCOc2cc(F)c(F)cc2OC(C)C)cc1.
What is the InChIKey of 4-[5-(4,5-difluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide?
The InChIKey is BKZGHKKVKQMFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N2O3/c1-14(2)28-20-13-18(23)17(22)12-19(20)27-11-5-3-4-10-26-16-8-6-15(7-9-16)21(24)25/h6-9,12-14H,3-5,10-11H2,1-2H3,(H3,24,25).
What are the key properties of 4-[5-(4,5-difluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide?
4-[5-(4,5-difluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide has a molecular weight of 392.45 g/mol, XLogP of 4.66, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4,5-difluoro-2-propan-2-yloxyphenoxy)pentoxy]benzenecarboximidamide is sourced from PubChem (CID 19794890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).