4-[4-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-3-prop-2-enylphenyl]benzenecarboximidamide

C25H24N2O4 — CID 20673646

IUPAC4-[4-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-3-prop-2-enylphenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OCCOc3ccc4c(c3)OCO4)c(CC=C)c2)cc1
InChIInChI=1S/C25H24N2O4/c1-2-3-20-14-19(17-4-6-18(7-5-17)25(26)27)8-10-22(20)29-13-12-28-21-9-11-23-24(15-21)31-16-30-23/h2,4-11,14-15H,1,3,12-13,16H2,(H3,26,27)
InChIKeyHCRHUKXUZZYGQJ-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.55
Rot. Bonds9

About 4-[4-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-3-prop-2-enylphenyl]benzenecarboximidamide

4-[4-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-3-prop-2-enylphenyl]benzenecarboximidamide (PubChem CID 20673646) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 4-[4-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-3-prop-2-enylphenyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[4-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-3-prop-2-enylphenyl]benzenecarboximidamide
PubChem CID20673646
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name4-[4-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-3-prop-2-enylphenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(-c2ccc(OCCOc3ccc4c(c3)OCO4)c(CC=C)c2)cc1
InChIInChI=1S/C25H24N2O4/c1-2-3-20-14-19(17-4-6-18(7-5-17)25(26)27)8-10-22(20)29-13-12-28-21-9-11-23-24(15-21)31-16-30-23/h2,4-11,14-15H,1,3,12-13,16H2,(H3,26,27)
InChIKeyHCRHUKXUZZYGQJ-UHFFFAOYSA-N
XLogP4.55
TPSA86.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]ethoxy]-3-propylphenyl]benzenecarboximidamide
CID 20673666
5-but-3-enoxy-1,3-benzodioxole
CID 10511936
4-[4-(3-oxopropoxy)phenyl]benzenecarboximidamide
CID 122548111
4-[2-(2-ethylphenoxy)ethoxy]benzenecarboximidamide
CID 61300591
5-(1,3-benzodioxol-5-yloxy)pentyl 1,3-benzodioxole-5-carboxylate
CID 167442601
4-[8-(4-carbamimidoylphenoxy)octoxy]benzenecarboximidamide;methane
CID 158584747
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865
4-[2-(3,4-dichlorophenoxy)ethoxy]benzenecarboximidamide
CID 61301174
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;platinum(2+);diiodide
CID 10056078
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593
4-[5-(4-methylphenoxy)pentoxy]benzenecarboximidamide
CID 143436452
2-[2-[2-(1,3-benzodioxol-5-yloxy)ethoxy]ethoxy]ethanamine
CID 82353580

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-3-prop-2-enylphenyl]benzenecarboximidamide?
The IUPAC name of 4-[4-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-3-prop-2-enylphenyl]benzenecarboximidamide (CID 20673646) is 4-[4-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-3-prop-2-enylphenyl]benzenecarboximidamide.
What is the SMILES notation for 4-[4-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-3-prop-2-enylphenyl]benzenecarboximidamide?
The canonical SMILES for 4-[4-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-3-prop-2-enylphenyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(-c2ccc(OCCOc3ccc4c(c3)OCO4)c(CC=C)c2)cc1.
What is the InChIKey of 4-[4-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-3-prop-2-enylphenyl]benzenecarboximidamide?
The InChIKey is HCRHUKXUZZYGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-2-3-20-14-19(17-4-6-18(7-5-17)25(26)27)8-10-22(20)29-13-12-28-21-9-11-23-24(15-21)31-16-30-23/h2,4-11,14-15H,1,3,12-13,16H2,(H3,26,27).
What are the key properties of 4-[4-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-3-prop-2-enylphenyl]benzenecarboximidamide?
4-[4-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-3-prop-2-enylphenyl]benzenecarboximidamide has a molecular weight of 416.48 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-3-prop-2-enylphenyl]benzenecarboximidamide is sourced from PubChem (CID 20673646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).