1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide

C19H24IN3O — CID 110948627

IUPAC1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC1Cc2ccccc2O1)NC(C)c1ccccc1.I
InChIInChI=1S/C19H23N3O.HI/c1-14(15-8-4-3-5-9-15)22-19(20-2)21-13-17-12-16-10-6-7-11-18(16)23-17;/h3-11,14,17H,12-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyOOANOZJYTKLIDK-UHFFFAOYSA-N
MW437.33 g/mol
LogP3.53
Rot. Bonds4

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide (PubChem CID 110948627) has the molecular formula C19H24IN3O and a molecular weight of 437.33 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
PubChem CID110948627
Molecular FormulaC19H24IN3O
Molecular Weight437.33 g/mol
Exact Mass437.10
IUPAC Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC1Cc2ccccc2O1)NC(C)c1ccccc1.I
InChIInChI=1S/C19H23N3O.HI/c1-14(15-8-4-3-5-9-15)22-19(20-2)21-13-17-12-16-10-6-7-11-18(16)23-17;/h3-11,14,17H,12-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyOOANOZJYTKLIDK-UHFFFAOYSA-N
XLogP3.53
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.33
LogP ≤ 53.53
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-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-propan-2-ylguanidine
CID 111124909
(1R)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-phenylethanamine
CID 79036025
N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111928524
1-[2-(diethylamino)propyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine
CID 111948921
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110940538
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111233084
N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111950398
N-[3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111949082
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111950092
1-[1-(4-bromophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea
CID 55629466
N-[3-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111949083
1-[2-(2,6-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111950470

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide (CID 110948627) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide is C/N=C(/NCC1Cc2ccccc2O1)NC(C)c1ccccc1.I.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide?
The InChIKey is OOANOZJYTKLIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O.HI/c1-14(15-8-4-3-5-9-15)22-19(20-2)21-13-17-12-16-10-6-7-11-18(16)23-17;/h3-11,14,17H,12-13H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide?
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide has a molecular weight of 437.33 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110948627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).