3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide

C19H23FIN3O — CID 111307747

IUPAC3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCC1Cc2ccccc2O1)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C19H22FN3O.HI/c1-21-19(23(2)13-14-7-9-16(20)10-8-14)22-12-17-11-15-5-3-4-6-18(15)24-17;/h3-10,17H,11-13H2,1-2H3,(H,21,22);1H
InChIKeyDQVJDKYGAOOMLU-UHFFFAOYSA-N
MW455.32 g/mol
LogP3.45
Rot. Bonds4

About 3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide

3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111307747) has the molecular formula C19H23FIN3O and a molecular weight of 455.32 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111307747
Molecular FormulaC19H23FIN3O
Molecular Weight455.32 g/mol
Exact Mass455.09
IUPAC Name3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCC1Cc2ccccc2O1)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C19H22FN3O.HI/c1-21-19(23(2)13-14-7-9-16(20)10-8-14)22-12-17-11-15-5-3-4-6-18(15)24-17;/h3-10,17H,11-13H2,1-2H3,(H,21,22);1H
InChIKeyDQVJDKYGAOOMLU-UHFFFAOYSA-N
XLogP3.45
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.32
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylurea
CID 52580861
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111233084
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272728
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111306587
1-[2-(3,5-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111949538
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111876866
1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 110951200
3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 35674467
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111949780
1-[(4-fluorophenyl)methyl]-1,2,3-trimethylguanidine;hydroiodide
CID 111306530
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111948932
3-[2-[ethyl(methyl)amino]ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111306512

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 111307747) is 3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCC1Cc2ccccc2O1)N(C)Cc1ccc(F)cc1.I.
What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is DQVJDKYGAOOMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O.HI/c1-21-19(23(2)13-14-7-9-16(20)10-8-14)22-12-17-11-15-5-3-4-6-18(15)24-17;/h3-10,17H,11-13H2,1-2H3,(H,21,22);1H.
What are the key properties of 3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 455.32 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111307747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).