1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine

C24H35N5OS — CID 111008663

IUPAC1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCSCC2)cc1)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C24H35N5OS/c1-2-25-24(27-19-22(23-6-5-15-30-23)29-11-3-4-12-29)26-18-20-7-9-21(10-8-20)28-13-16-31-17-14-28/h5-10,15,22H,2-4,11-14,16-19H2,1H3,(H2,25,26,27)
InChIKeyLVUOJHQIMCYYFZ-UHFFFAOYSA-N
MW441.65 g/mol
LogP3.72
Rot. Bonds8

About 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine

1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine (PubChem CID 111008663) has the molecular formula C24H35N5OS and a molecular weight of 441.65 g/mol. Its IUPAC name is 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
PubChem CID111008663
Molecular FormulaC24H35N5OS
Molecular Weight441.65 g/mol
Exact Mass441.26
IUPAC Name1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCSCC2)cc1)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C24H35N5OS/c1-2-25-24(27-19-22(23-6-5-15-30-23)29-11-3-4-12-29)26-18-20-7-9-21(10-8-20)28-13-16-31-17-14-28/h5-10,15,22H,2-4,11-14,16-19H2,1H3,(H2,25,26,27)
InChIKeyLVUOJHQIMCYYFZ-UHFFFAOYSA-N
XLogP3.72
TPSA56.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.65
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111007073
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111008660
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111304422
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111257443
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111008064
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111008094
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111304807
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111007569
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111304866
methyl N-[4-[[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]methyl]phenyl]carbamate
CID 111305067
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
CID 111304925
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
CID 111200476

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine (CID 111008663) is 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCSCC2)cc1)NCC(c1ccco1)N1CCCC1.
What is the InChIKey of 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
The InChIKey is LVUOJHQIMCYYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5OS/c1-2-25-24(27-19-22(23-6-5-15-30-23)29-11-3-4-12-29)26-18-20-7-9-21(10-8-20)28-13-16-31-17-14-28/h5-10,15,22H,2-4,11-14,16-19H2,1H3,(H2,25,26,27).
What are the key properties of 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine has a molecular weight of 441.65 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine is sourced from PubChem (CID 111008663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).