3-[2-[[N-ethyl-N'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide

C23H27FN4O2 — CID 111631730

IUPAC3-[2-[[N-ethyl-N'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1oc2ccc(F)cc2c1C)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C23H27FN4O2/c1-4-26-23(27-11-10-16-6-5-7-17(12-16)22(29)25-3)28-14-21-15(2)19-13-18(24)8-9-20(19)30-21/h5-9,12-13H,4,10-11,14H2,1-3H3,(H,25,29)(H2,26,27,28)
InChIKeyYNRBIBHDIQFJCW-UHFFFAOYSA-N
MW410.49 g/mol
LogP3.54
Rot. Bonds7

About 3-[2-[[N-ethyl-N'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide

3-[2-[[N-ethyl-N'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide (PubChem CID 111631730) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
PubChem CID111631730
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name3-[2-[[N-ethyl-N'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
SMILESCCN/C(=N\Cc1oc2ccc(F)cc2c1C)NCCc1cccc(C(=O)NC)c1
InChIInChI=1S/C23H27FN4O2/c1-4-26-23(27-11-10-16-6-5-7-17(12-16)22(29)25-3)28-14-21-15(2)19-13-18(24)8-9-20(19)30-21/h5-9,12-13H,4,10-11,14H2,1-3H3,(H,25,29)(H2,26,27,28)
InChIKeyYNRBIBHDIQFJCW-UHFFFAOYSA-N
XLogP3.54
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-[2-[[N'-(1-benzofuran-2-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633217
3-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633984
1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111344623
3-[2-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631884
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027
3-[2-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634020
N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111603211
N-ethyl-3-[[[ethylamino-[(3-methyl-1-benzofuran-2-yl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111603210
1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626880
3-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633574
1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine
CID 110980417
3-[2-[[N-ethyl-N'-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631744

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide (CID 111631730) is 3-[2-[[N-ethyl-N'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide is CCN/C(=N\Cc1oc2ccc(F)cc2c1C)NCCc1cccc(C(=O)NC)c1.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
The InChIKey is YNRBIBHDIQFJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2/c1-4-26-23(27-11-10-16-6-5-7-17(12-16)22(29)25-3)28-14-21-15(2)19-13-18(24)8-9-20(19)30-21/h5-9,12-13H,4,10-11,14H2,1-3H3,(H,25,29)(H2,26,27,28).
What are the key properties of 3-[2-[[N-ethyl-N'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide?
3-[2-[[N-ethyl-N'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide has a molecular weight of 410.49 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide is sourced from PubChem (CID 111631730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).