1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine

C22H28N4O2S — CID 111878629

IUPAC1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC)NCCCc1nc2ccccc2s1
InChIInChI=1S/C22H28N4O2S/c1-4-23-22(25-15-16-11-12-17(27-2)14-19(16)28-3)24-13-7-10-21-26-18-8-5-6-9-20(18)29-21/h5-6,8-9,11-12,14H,4,7,10,13,15H2,1-3H3,(H2,23,24,25)
InChIKeySPOWUTRPGFMFQG-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.00
Rot. Bonds9

About 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine

1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine (PubChem CID 111878629) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine
PubChem CID111878629
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1OC)NCCCc1nc2ccccc2s1
InChIInChI=1S/C22H28N4O2S/c1-4-23-22(25-15-16-11-12-17(27-2)14-19(16)28-3)24-13-7-10-21-26-18-8-5-6-9-20(18)29-21/h5-6,8-9,11-12,14H,4,7,10,13,15H2,1-3H3,(H2,23,24,25)
InChIKeySPOWUTRPGFMFQG-UHFFFAOYSA-N
XLogP4.00
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111878628
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine
CID 111607147
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111879916
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-ethylsulfonylethyl)guanidine;hydroiodide
CID 111879914
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111339041
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111878395
methyl 7-[[N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]heptanoate
CID 111878311
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246633
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111218168
1-(2-butoxyethyl)-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111878602
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 111355206
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111217562

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine?
The IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine (CID 111878629) is 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc(OC)cc1OC)NCCCc1nc2ccccc2s1.
What is the InChIKey of 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine?
The InChIKey is SPOWUTRPGFMFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-4-23-22(25-15-16-11-12-17(27-2)14-19(16)28-3)24-13-7-10-21-26-18-8-5-6-9-20(18)29-21/h5-6,8-9,11-12,14H,4,7,10,13,15H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine?
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine has a molecular weight of 412.56 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine is sourced from PubChem (CID 111878629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).