1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine

C21H30N4O4S — CID 111082257

IUPAC1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCc2ccccc2S(=O)(=O)NC(C)(C)C)cc1OC
InChIInChI=1S/C21H30N4O4S/c1-21(2,3)25-30(26,27)19-9-7-6-8-16(19)14-24-20(22)23-13-15-10-11-17(28-4)18(12-15)29-5/h6-12,25H,13-14H2,1-5H3,(H3,22,23,24)
InChIKeyAQEUHTZRNDHTQU-UHFFFAOYSA-N
MW434.56 g/mol
LogP2.39
Rot. Bonds8

About 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine

1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine (PubChem CID 111082257) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
PubChem CID111082257
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCc2ccccc2S(=O)(=O)NC(C)(C)C)cc1OC
InChIInChI=1S/C21H30N4O4S/c1-21(2,3)25-30(26,27)19-9-7-6-8-16(19)14-24-20(22)23-13-15-10-11-17(28-4)18(12-15)29-5/h6-12,25H,13-14H2,1-5H3,(H3,22,23,24)
InChIKeyAQEUHTZRNDHTQU-UHFFFAOYSA-N
XLogP2.39
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-cyclopentyloxyphenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111049398
2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111053496
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111030900
1-[(2,5-difluorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111801026
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111046622
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine
CID 111025731
2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111050577
1-[3-(benzenesulfonyl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111085352
N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111042731
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111811404
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111820591
tert-butyl N-[3-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111044730

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine (CID 111082257) is 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine is COc1ccc(C/N=C(\N)NCc2ccccc2S(=O)(=O)NC(C)(C)C)cc1OC.
What is the InChIKey of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
The InChIKey is AQEUHTZRNDHTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-21(2,3)25-30(26,27)19-9-7-6-8-16(19)14-24-20(22)23-13-15-10-11-17(28-4)18(12-15)29-5/h6-12,25H,13-14H2,1-5H3,(H3,22,23,24).
What are the key properties of 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine has a molecular weight of 434.56 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111082257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).