N'-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N-(methylamino)methanimidamide

C14H18FN5O — CID 149494061

IUPACN'-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N-(methylamino)methanimidamide
SMILESC=CN/C(N=CNNC)=N\Cc1c(F)ccc2c1CCO2
InChIInChI=1S/C14H18FN5O/c1-3-17-14(19-9-20-16-2)18-8-11-10-6-7-21-13(10)5-4-12(11)15/h3-5,9,16H,1,6-8H2,2H3,(H2,17,18,19,20)
InChIKeyZFQWWTVFXYZNGE-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.10
Rot. Bonds5

About N'-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N-(methylamino)methanimidamide

N'-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N-(methylamino)methanimidamide (PubChem CID 149494061) has the molecular formula C14H18FN5O and a molecular weight of 291.33 g/mol. Its IUPAC name is N'-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N-(methylamino)methanimidamide.

Molecular Properties

Compound NameN'-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N-(methylamino)methanimidamide
PubChem CID149494061
Molecular FormulaC14H18FN5O
Molecular Weight291.33 g/mol
Exact Mass291.15
IUPAC NameN'-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N-(methylamino)methanimidamide
SMILESC=CN/C(N=CNNC)=N\Cc1c(F)ccc2c1CCO2
InChIInChI=1S/C14H18FN5O/c1-3-17-14(19-9-20-16-2)18-8-11-10-6-7-21-13(10)5-4-12(11)15/h3-5,9,16H,1,6-8H2,2H3,(H2,17,18,19,20)
InChIKeyZFQWWTVFXYZNGE-UHFFFAOYSA-N
XLogP1.10
TPSA70.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.10
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N-(methylamino)methanimidamide?
The IUPAC name of N'-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N-(methylamino)methanimidamide (CID 149494061) is N'-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N-(methylamino)methanimidamide.
What is the SMILES notation for N'-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N-(methylamino)methanimidamide?
The canonical SMILES for N'-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N-(methylamino)methanimidamide is C=CN/C(N=CNNC)=N\Cc1c(F)ccc2c1CCO2.
What is the InChIKey of N'-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N-(methylamino)methanimidamide?
The InChIKey is ZFQWWTVFXYZNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5O/c1-3-17-14(19-9-20-16-2)18-8-11-10-6-7-21-13(10)5-4-12(11)15/h3-5,9,16H,1,6-8H2,2H3,(H2,17,18,19,20).
What are the key properties of N'-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N-(methylamino)methanimidamide?
N'-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N-(methylamino)methanimidamide has a molecular weight of 291.33 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N-ethenyl-N'-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamimidoyl]-N-(methylamino)methanimidamide is sourced from PubChem (CID 149494061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).