1-[(Z)-2-cyano-2-(methylamino)ethenyl]-3-ethenyl-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methoxyguanidine

C17H20FN5O2 — CID 166671652

IUPAC1-[(Z)-2-cyano-2-(methylamino)ethenyl]-3-ethenyl-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methoxyguanidine
SMILESC=CN/C(=N\Cc1c(F)ccc2c1CCO2)N(/C=C(/C#N)NC)OC
InChIInChI=1S/C17H20FN5O2/c1-4-21-17(23(24-3)11-12(9-19)20-2)22-10-14-13-7-8-25-16(13)6-5-15(14)18/h4-6,11,20H,1,7-8,10H2,2-3H3,(H,21,22)/b12-11-
InChIKeyDCALGSSQZFHCBK-QXMHVHEDSA-N
MW345.38 g/mol
LogP1.80
Rot. Bonds6

About 1-[(Z)-2-cyano-2-(methylamino)ethenyl]-3-ethenyl-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methoxyguanidine

1-[(Z)-2-cyano-2-(methylamino)ethenyl]-3-ethenyl-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methoxyguanidine (PubChem CID 166671652) has the molecular formula C17H20FN5O2 and a molecular weight of 345.38 g/mol. Its IUPAC name is 1-[(Z)-2-cyano-2-(methylamino)ethenyl]-3-ethenyl-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methoxyguanidine.

Molecular Properties

Compound Name1-[(Z)-2-cyano-2-(methylamino)ethenyl]-3-ethenyl-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methoxyguanidine
PubChem CID166671652
Molecular FormulaC17H20FN5O2
Molecular Weight345.38 g/mol
Exact Mass345.16
IUPAC Name1-[(Z)-2-cyano-2-(methylamino)ethenyl]-3-ethenyl-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methoxyguanidine
SMILESC=CN/C(=N\Cc1c(F)ccc2c1CCO2)N(/C=C(/C#N)NC)OC
InChIInChI=1S/C17H20FN5O2/c1-4-21-17(23(24-3)11-12(9-19)20-2)22-10-14-13-7-8-25-16(13)6-5-15(14)18/h4-6,11,20H,1,7-8,10H2,2-3H3,(H,21,22)/b12-11-
InChIKeyDCALGSSQZFHCBK-QXMHVHEDSA-N
XLogP1.80
TPSA81.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-2-cyano-2-(methylamino)ethenyl]-3-ethenyl-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methoxyguanidine?
The IUPAC name of 1-[(Z)-2-cyano-2-(methylamino)ethenyl]-3-ethenyl-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methoxyguanidine (CID 166671652) is 1-[(Z)-2-cyano-2-(methylamino)ethenyl]-3-ethenyl-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methoxyguanidine.
What is the SMILES notation for 1-[(Z)-2-cyano-2-(methylamino)ethenyl]-3-ethenyl-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methoxyguanidine?
The canonical SMILES for 1-[(Z)-2-cyano-2-(methylamino)ethenyl]-3-ethenyl-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methoxyguanidine is C=CN/C(=N\Cc1c(F)ccc2c1CCO2)N(/C=C(/C#N)NC)OC.
What is the InChIKey of 1-[(Z)-2-cyano-2-(methylamino)ethenyl]-3-ethenyl-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methoxyguanidine?
The InChIKey is DCALGSSQZFHCBK-QXMHVHEDSA-N. The full InChI is InChI=1S/C17H20FN5O2/c1-4-21-17(23(24-3)11-12(9-19)20-2)22-10-14-13-7-8-25-16(13)6-5-15(14)18/h4-6,11,20H,1,7-8,10H2,2-3H3,(H,21,22)/b12-11-.
What are the key properties of 1-[(Z)-2-cyano-2-(methylamino)ethenyl]-3-ethenyl-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methoxyguanidine?
1-[(Z)-2-cyano-2-(methylamino)ethenyl]-3-ethenyl-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methoxyguanidine has a molecular weight of 345.38 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-2-cyano-2-(methylamino)ethenyl]-3-ethenyl-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methoxyguanidine is sourced from PubChem (CID 166671652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).