1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(3-pyrrolidin-1-ylphenyl)ethyl]guanidine

C22H32N4OS — CID 110058742

IUPAC1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(3-pyrrolidin-1-ylphenyl)ethyl]guanidine
SMILESCSCC/N=C(\NCCc1ccco1)NC(C)c1cccc(N2CCCC2)c1
InChIInChI=1S/C22H32N4OS/c1-18(19-7-5-8-20(17-19)26-13-3-4-14-26)25-22(24-12-16-28-2)23-11-10-21-9-6-15-27-21/h5-9,15,17-18H,3-4,10-14,16H2,1-2H3,(H2,23,24,25)
InChIKeyNJHFIGFIOYWBRJ-UHFFFAOYSA-N
MW400.59 g/mol
LogP4.08
Rot. Bonds9

About 1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(3-pyrrolidin-1-ylphenyl)ethyl]guanidine

1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(3-pyrrolidin-1-ylphenyl)ethyl]guanidine (PubChem CID 110058742) has the molecular formula C22H32N4OS and a molecular weight of 400.59 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(3-pyrrolidin-1-ylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(3-pyrrolidin-1-ylphenyl)ethyl]guanidine
PubChem CID110058742
Molecular FormulaC22H32N4OS
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC Name1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(3-pyrrolidin-1-ylphenyl)ethyl]guanidine
SMILESCSCC/N=C(\NCCc1ccco1)NC(C)c1cccc(N2CCCC2)c1
InChIInChI=1S/C22H32N4OS/c1-18(19-7-5-8-20(17-19)26-13-3-4-14-26)25-22(24-12-16-28-2)23-11-10-21-9-6-15-27-21/h5-9,15,17-18H,3-4,10-14,16H2,1-2H3,(H2,23,24,25)
InChIKeyNJHFIGFIOYWBRJ-UHFFFAOYSA-N
XLogP4.08
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 54.08
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'}

Analyze 1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(3-pyrrolidin-1-ylphenyl)ethyl]guanidine 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-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111841887
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-(2-piperidin-1-ylethyl)guanidine
CID 111842106
1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-(4-methylsulfonylbutan-2-yl)guanidine;hydroiodide
CID 110059991
1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)-2-[(1-pyridin-4-ylpiperidin-4-yl)methyl]guanidine
CID 110051318
1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 110052397
1-[2-(furan-2-yl)ethyl]-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 110053204
1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]guanidine
CID 110056586
2-(cyclopropylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111753913
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 111541202
1-[2-(furan-2-yl)ethyl]-2-(oxolan-2-ylmethyl)-3-(1-phenylethyl)guanidine
CID 111492478
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
2-[[butylamino-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045544

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(3-pyrrolidin-1-ylphenyl)ethyl]guanidine?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(3-pyrrolidin-1-ylphenyl)ethyl]guanidine (CID 110058742) is 1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(3-pyrrolidin-1-ylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(3-pyrrolidin-1-ylphenyl)ethyl]guanidine?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(3-pyrrolidin-1-ylphenyl)ethyl]guanidine is CSCC/N=C(\NCCc1ccco1)NC(C)c1cccc(N2CCCC2)c1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(3-pyrrolidin-1-ylphenyl)ethyl]guanidine?
The InChIKey is NJHFIGFIOYWBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS/c1-18(19-7-5-8-20(17-19)26-13-3-4-14-26)25-22(24-12-16-28-2)23-11-10-21-9-6-15-27-21/h5-9,15,17-18H,3-4,10-14,16H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(3-pyrrolidin-1-ylphenyl)ethyl]guanidine?
1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(3-pyrrolidin-1-ylphenyl)ethyl]guanidine has a molecular weight of 400.59 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-[1-(3-pyrrolidin-1-ylphenyl)ethyl]guanidine is sourced from PubChem (CID 110058742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).