2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine

C21H32N4O2S — CID 110054040

IUPAC2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine
SMILESCCOCCC/N=C(\NCCc1ccco1)N(C)Cc1nc2c(s1)CCCC2
InChIInChI=1S/C21H32N4O2S/c1-3-26-14-7-12-22-21(23-13-11-17-8-6-15-27-17)25(2)16-20-24-18-9-4-5-10-19(18)28-20/h6,8,15H,3-5,7,9-14,16H2,1-2H3,(H,22,23)
InChIKeyGBICCJMKTCQMDO-UHFFFAOYSA-N
MW404.58 g/mol
LogP3.66
Rot. Bonds10

About 2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine

2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine (PubChem CID 110054040) has the molecular formula C21H32N4O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is 2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine
PubChem CID110054040
Molecular FormulaC21H32N4O2S
Molecular Weight404.58 g/mol
Exact Mass404.22
IUPAC Name2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine
SMILESCCOCCC/N=C(\NCCc1ccco1)N(C)Cc1nc2c(s1)CCCC2
InChIInChI=1S/C21H32N4O2S/c1-3-26-14-7-12-22-21(23-13-11-17-8-6-15-27-17)25(2)16-20-24-18-9-4-5-10-19(18)28-20/h6,8,15H,3-5,7,9-14,16H2,1-2H3,(H,22,23)
InChIKeyGBICCJMKTCQMDO-UHFFFAOYSA-N
XLogP3.66
TPSA62.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 53.66
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111375939
2-[[[2-(furan-2-yl)ethylamino]-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110051296
1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine
CID 110052002
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide
CID 110050931
2-(3-ethoxypropyl)-1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111516802
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-methylbutyl)guanidine
CID 110978803
N-[2-[[ethylamino-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide
CID 111991867
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(4-methoxybutyl)guanidine;hydroiodide
CID 111355367
1-butyl-2-(4-ethoxybutyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111354955
1-[2-(6-chloro-3-pyridinyl)ethyl]-2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine
CID 110050816
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002246
2-(3-ethoxypropyl)-1-[2-(furan-2-yl)ethyl]-3-(3-piperidin-1-ylbutyl)guanidine
CID 110052134

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine?
The IUPAC name of 2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine (CID 110054040) is 2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine.
What is the SMILES notation for 2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine?
The canonical SMILES for 2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine is CCOCCC/N=C(\NCCc1ccco1)N(C)Cc1nc2c(s1)CCCC2.
What is the InChIKey of 2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine?
The InChIKey is GBICCJMKTCQMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2S/c1-3-26-14-7-12-22-21(23-13-11-17-8-6-15-27-17)25(2)16-20-24-18-9-4-5-10-19(18)28-20/h6,8,15H,3-5,7,9-14,16H2,1-2H3,(H,22,23).
What are the key properties of 2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine?
2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine has a molecular weight of 404.58 g/mol, XLogP of 3.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]-1-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine is sourced from PubChem (CID 110054040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).