1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine

C19H26N4O4S — CID 111296515

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1cccc(S(N)(=O)=O)c1)N(C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C19H26N4O4S/c1-21-19(22-12-14-6-5-7-17(10-14)28(20,24)25)23(2)13-15-8-9-16(26-3)11-18(15)27-4/h5-11H,12-13H2,1-4H3,(H,21,22)(H2,20,24,25)
InChIKeyQUMDRYDPVZZZMQ-UHFFFAOYSA-N
MW406.51 g/mol
LogP1.56
Rot. Bonds7

About 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine

1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine (PubChem CID 111296515) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine
PubChem CID111296515
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1cccc(S(N)(=O)=O)c1)N(C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C19H26N4O4S/c1-21-19(22-12-14-6-5-7-17(10-14)28(20,24)25)23(2)13-15-8-9-16(26-3)11-18(15)27-4/h5-11H,12-13H2,1-4H3,(H,21,22)(H2,20,24,25)
InChIKeyQUMDRYDPVZZZMQ-UHFFFAOYSA-N
XLogP1.56
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 51.56
H-Bond Donors ≤ 52
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

3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide
CID 111297053
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111878181
1-[(2,4-dimethoxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111296873
3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111296059
2-[3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984246
1-[(2,4-dimethoxyphenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-1,2-dimethylguanidine
CID 111296037
1-[(2,4-dimethoxyphenyl)methyl]-3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,2-dimethylguanidine
CID 111297321
1-[(2,4-dimethoxyphenyl)methyl]-3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111297320
3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111297362
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111305448
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine
CID 111296749
3-[3-(benzenesulfonyl)propyl]-1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111297210

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine (CID 111296515) is 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine is C/N=C(\NCc1cccc(S(N)(=O)=O)c1)N(C)Cc1ccc(OC)cc1OC.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine?
The InChIKey is QUMDRYDPVZZZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-21-19(22-12-14-6-5-7-17(10-14)28(20,24)25)23(2)13-15-8-9-16(26-3)11-18(15)27-4/h5-11H,12-13H2,1-4H3,(H,21,22)(H2,20,24,25).
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine?
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine has a molecular weight of 406.51 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 111296515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).