1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine

C23H23FN4O2 — CID 111949655

IUPAC1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccnc1Oc1cccc(F)c1)NCC1Cc2ccccc2O1
InChIInChI=1S/C23H23FN4O2/c1-25-23(28-15-20-12-16-6-2-3-10-21(16)29-20)27-14-17-7-5-11-26-22(17)30-19-9-4-8-18(24)13-19/h2-11,13,20H,12,14-15H2,1H3,(H2,25,27,28)
InChIKeyNLXJMEWYXJRMDC-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.68
Rot. Bonds6

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine (PubChem CID 111949655) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
PubChem CID111949655
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cccnc1Oc1cccc(F)c1)NCC1Cc2ccccc2O1
InChIInChI=1S/C23H23FN4O2/c1-25-23(28-15-20-12-16-6-2-3-10-21(16)29-20)27-14-17-7-5-11-26-22(17)30-19-9-4-8-18(24)13-19/h2-11,13,20H,12,14-15H2,1H3,(H2,25,27,28)
InChIKeyNLXJMEWYXJRMDC-UHFFFAOYSA-N
XLogP3.68
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.68
H-Bond Donors ≤ 52
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-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111949649
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(2-ethoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111950250
(2R)-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 52535677
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111876866
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977155
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111362533
1-cyclohexyl-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110957065
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110979870
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350694
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705619
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183961
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111949780

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine (CID 111949655) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine is C/N=C(\NCc1cccnc1Oc1cccc(F)c1)NCC1Cc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The InChIKey is NLXJMEWYXJRMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-25-23(28-15-20-12-16-6-2-3-10-21(16)29-20)27-14-17-7-5-11-26-22(17)30-19-9-4-8-18(24)13-19/h2-11,13,20H,12,14-15H2,1H3,(H2,25,27,28).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine has a molecular weight of 406.46 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111949655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).