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

C22H32N4O2 — CID 111007073

IUPAC1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(COC)cc1)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C22H32N4O2/c1-3-23-22(24-15-18-8-10-19(11-9-18)17-27-2)25-16-20(21-7-6-14-28-21)26-12-4-5-13-26/h6-11,14,20H,3-5,12-13,15-17H2,1-2H3,(H2,23,24,25)
InChIKeyNCJKUNHLACYCSA-UHFFFAOYSA-N
MW384.52 g/mol
LogP3.32
Rot. Bonds9

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

1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine (PubChem CID 111007073) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
PubChem CID111007073
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(COC)cc1)NCC(c1ccco1)N1CCCC1
InChIInChI=1S/C22H32N4O2/c1-3-23-22(24-15-18-8-10-19(11-9-18)17-27-2)25-16-20(21-7-6-14-28-21)26-12-4-5-13-26/h6-11,14,20H,3-5,12-13,15-17H2,1-2H3,(H2,23,24,25)
InChIKeyNCJKUNHLACYCSA-UHFFFAOYSA-N
XLogP3.32
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111007569
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111008064
methyl N-[4-[[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]methyl]phenyl]carbamate
CID 111305067
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
CID 111200476
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine
CID 111007413
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-pyrrolidin-1-ylethyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111008663
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111304866
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111304516
2-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111008692
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
CID 111304925
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111833064

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine (CID 111007073) is 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(COC)cc1)NCC(c1ccco1)N1CCCC1.
What is the InChIKey of 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine?
The InChIKey is NCJKUNHLACYCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-3-23-22(24-15-18-8-10-19(11-9-18)17-27-2)25-16-20(21-7-6-14-28-21)26-12-4-5-13-26/h6-11,14,20H,3-5,12-13,15-17H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine?
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine has a molecular weight of 384.52 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 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-(methoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111007073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).