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

C20H26N4O3S — CID 111950101

IUPAC1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCC1Cc2ccccc2O1
InChIInChI=1S/C20H26N4O3S/c1-3-22-20(24-14-17-12-16-6-4-5-7-19(16)27-17)23-13-15-8-10-18(11-9-15)28(25,26)21-2/h4-11,17,21H,3,12-14H2,1-2H3,(H2,22,23,24)
InChIKeyOSXXAWIVMOOFDZ-UHFFFAOYSA-N
MW402.52 g/mol
LogP1.65
Rot. Bonds7

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

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine (PubChem CID 111950101) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
PubChem CID111950101
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCC1Cc2ccccc2O1
InChIInChI=1S/C20H26N4O3S/c1-3-22-20(24-14-17-12-16-6-4-5-7-19(16)27-17)23-13-15-8-10-18(11-9-15)28(25,26)21-2/h4-11,17,21H,3,12-14H2,1-2H3,(H2,22,23,24)
InChIKeyOSXXAWIVMOOFDZ-UHFFFAOYSA-N
XLogP1.65
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 51.65
H-Bond Donors ≤ 53
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

4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111873801
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine
CID 111949747
N-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111950322
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111949976
N-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]furan-2-carboxamide
CID 111950015
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111949857
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111948897
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215961
2-(cyclopropylmethyl)-1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111868433
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-3-ethylguanidine
CID 111949461
N-[3-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111950271
1-ethyl-3-(3-methylbutan-2-yl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111002083

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine (CID 111950101) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCC1Cc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
The InChIKey is OSXXAWIVMOOFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-3-22-20(24-14-17-12-16-6-4-5-7-19(16)27-17)23-13-15-8-10-18(11-9-15)28(25,26)21-2/h4-11,17,21H,3,12-14H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine?
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine has a molecular weight of 402.52 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 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-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111950101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).