1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine

C21H22N4OS — CID 111949363

IUPAC1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1csc(-c2ccccc2)n1)NCC1Cc2ccccc2O1
InChIInChI=1S/C21H22N4OS/c1-22-21(24-13-18-11-16-9-5-6-10-19(16)26-18)23-12-17-14-27-20(25-17)15-7-3-2-4-8-15/h2-10,14,18H,11-13H2,1H3,(H2,22,23,24)
InChIKeyMNAJAMYONDZQQT-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.48
Rot. Bonds5

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 111949363) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID111949363
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1csc(-c2ccccc2)n1)NCC1Cc2ccccc2O1
InChIInChI=1S/C21H22N4OS/c1-22-21(24-13-18-11-16-9-5-6-10-19(16)26-18)23-12-17-14-27-20(25-17)15-7-3-2-4-8-15/h2-10,14,18H,11-13H2,1H3,(H2,22,23,24)
InChIKeyMNAJAMYONDZQQT-UHFFFAOYSA-N
XLogP3.48
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.48
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-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111233084
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methylguanidine
CID 111949639
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)-2-methyl-3-propan-2-ylguanidine
CID 111124909
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 111949836
2-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258338
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111950258
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111949440
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110940538
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111552054
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111202607
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine
CID 111950181

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine (CID 111949363) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine is C/N=C(\NCc1csc(-c2ccccc2)n1)NCC1Cc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is MNAJAMYONDZQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-22-21(24-13-18-11-16-9-5-6-10-19(16)26-18)23-12-17-14-27-20(25-17)15-7-3-2-4-8-15/h2-10,14,18H,11-13H2,1H3,(H2,22,23,24).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine?
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 378.50 g/mol, XLogP of 3.48, 5 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)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111949363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).