1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine

C21H26N4OS — CID 111339041

IUPAC1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCCc1nc2ccccc2s1)NCCc1ccccc1OC
InChIInChI=1S/C21H26N4OS/c1-22-21(24-15-13-16-8-3-5-10-18(16)26-2)23-14-7-12-20-25-17-9-4-6-11-19(17)27-20/h3-6,8-11H,7,12-15H2,1-2H3,(H2,22,23,24)
InChIKeyWOCGDHSKROCNDF-UHFFFAOYSA-N
MW382.53 g/mol
LogP3.65
Rot. Bonds8

About 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine

1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine (PubChem CID 111339041) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
PubChem CID111339041
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCCc1nc2ccccc2s1)NCCc1ccccc1OC
InChIInChI=1S/C21H26N4OS/c1-22-21(24-15-13-16-8-3-5-10-18(16)26-2)23-14-7-12-20-25-17-9-4-6-11-19(17)27-20/h3-6,8-11H,7,12-15H2,1-2H3,(H2,22,23,24)
InChIKeyWOCGDHSKROCNDF-UHFFFAOYSA-N
XLogP3.65
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941131
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376358
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-benzyl-2-methylguanidine;hydroiodide
CID 110953669
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110981592
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897283
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969611
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687614
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111340453
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110958214
1-(2-methoxyethyl)-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 110941548
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111878629
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111878628

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine (CID 111339041) is 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine is C/N=C(/NCCCc1nc2ccccc2s1)NCCc1ccccc1OC.
What is the InChIKey of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine?
The InChIKey is WOCGDHSKROCNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-22-21(24-15-13-16-8-3-5-10-18(16)26-2)23-14-7-12-20-25-17-9-4-6-11-19(17)27-20/h3-6,8-11H,7,12-15H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine?
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine has a molecular weight of 382.53 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111339041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).