1-[2-(3,5-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide

C19H22F2IN3O — CID 111949538

IUPAC1-[2-(3,5-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1cc(F)cc(F)c1)NCC1Cc2ccccc2O1.I
InChIInChI=1S/C19H21F2N3O.HI/c1-22-19(23-7-6-13-8-15(20)11-16(21)9-13)24-12-17-10-14-4-2-3-5-18(14)25-17;/h2-5,8-9,11,17H,6-7,10,12H2,1H3,(H2,22,23,24);1H
InChIKeyAVPXABQNZCMZOO-UHFFFAOYSA-N
MW473.31 g/mol
LogP3.29
Rot. Bonds5

About 1-[2-(3,5-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide

1-[2-(3,5-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide (PubChem CID 111949538) has the molecular formula C19H22F2IN3O and a molecular weight of 473.31 g/mol. Its IUPAC name is 1-[2-(3,5-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,5-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide
PubChem CID111949538
Molecular FormulaC19H22F2IN3O
Molecular Weight473.31 g/mol
Exact Mass473.08
IUPAC Name1-[2-(3,5-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1cc(F)cc(F)c1)NCC1Cc2ccccc2O1.I
InChIInChI=1S/C19H21F2N3O.HI/c1-22-19(23-7-6-13-8-15(20)11-16(21)9-13)24-12-17-10-14-4-2-3-5-18(14)25-17;/h2-5,8-9,11,17H,6-7,10,12H2,1H3,(H2,22,23,24);1H
InChIKeyAVPXABQNZCMZOO-UHFFFAOYSA-N
XLogP3.29
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.31
LogP ≤ 53.29
H-Bond Donors ≤ 52
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

1-[2-(2,6-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111950470
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111876866
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111233084
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine
CID 111380073
N-[4-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111950539
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110940538
N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111950398
N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111928524
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863934
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111948932
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111948873
N-[3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111949082

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3,5-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide (CID 111949538) is 1-[2-(3,5-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,5-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,5-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide is C/N=C(\NCCc1cc(F)cc(F)c1)NCC1Cc2ccccc2O1.I.
What is the InChIKey of 1-[2-(3,5-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide?
The InChIKey is AVPXABQNZCMZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O.HI/c1-22-19(23-7-6-13-8-15(20)11-16(21)9-13)24-12-17-10-14-4-2-3-5-18(14)25-17;/h2-5,8-9,11,17H,6-7,10,12H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(3,5-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide?
1-[2-(3,5-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide has a molecular weight of 473.31 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111949538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).