3-[2-[[N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide

C22H27FN4O3 — CID 111633251

IUPAC3-[2-[[N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESC/N=C(\NCCc1cccc(C(=O)NC)c1)NCCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C22H27FN4O3/c1-24-21(28)17-5-3-4-15(10-17)6-8-26-22(25-2)27-9-7-16-11-19(23)12-18-13-29-14-30-20(16)18/h3-5,10-12H,6-9,13-14H2,1-2H3,(H,24,28)(H2,25,26,27)
InChIKeyCZSSCCDMJAOYEC-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.00
Rot. Bonds7

About 3-[2-[[N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide

3-[2-[[N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide (PubChem CID 111633251) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is 3-[2-[[N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
PubChem CID111633251
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Name3-[2-[[N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESC/N=C(\NCCc1cccc(C(=O)NC)c1)NCCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C22H27FN4O3/c1-24-21(28)17-5-3-4-15(10-17)6-8-26-22(25-2)27-9-7-16-11-19(23)12-18-13-29-14-30-20(16)18/h3-5,10-12H,6-9,13-14H2,1-2H3,(H,24,28)(H2,25,26,27)
InChIKeyCZSSCCDMJAOYEC-UHFFFAOYSA-N
XLogP2.00
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199169
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111589505
3-[2-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632638
N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-1-ylethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111634598
N-methyl-3-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111987971
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-hydroxyphenyl)acetamide
CID 86865764
2-benzoyl-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]benzamide
CID 55841999
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258497
N-[4-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]-4-oxobutan-2-yl]benzamide
CID 55842902
N-methyl-3-[2-[[N'-methyl-N-(2-naphthalen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111631991
3-[2-[[N-[3-[benzyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633862
3-[2-[[N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631788

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide (CID 111633251) is 3-[2-[[N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide is C/N=C(\NCCc1cccc(C(=O)NC)c1)NCCc1cc(F)cc2c1OCOC2.
What is the InChIKey of 3-[2-[[N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is CZSSCCDMJAOYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-24-21(28)17-5-3-4-15(10-17)6-8-26-22(25-2)27-9-7-16-11-19(23)12-18-13-29-14-30-20(16)18/h3-5,10-12H,6-9,13-14H2,1-2H3,(H,24,28)(H2,25,26,27).
What are the key properties of 3-[2-[[N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide?
3-[2-[[N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 414.48 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111633251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).