1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide

C23H35IN4O4 — CID 111007016

IUPAC1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCC(c1ccco1)N1CCCC1.I
InChIInChI=1S/C23H34N4O4.HI/c1-5-24-23(25-15-17-10-11-20(28-2)22(30-4)21(17)29-3)26-16-18(19-9-8-14-31-19)27-12-6-7-13-27;/h8-11,14,18H,5-7,12-13,15-16H2,1-4H3,(H2,24,25,26);1H
InChIKeyJXCGTLBGAWCICA-UHFFFAOYSA-N
MW558.46 g/mol
LogP3.82
Rot. Bonds10

About 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111007016) has the molecular formula C23H35IN4O4 and a molecular weight of 558.46 g/mol. Its IUPAC name is 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111007016
Molecular FormulaC23H35IN4O4
Molecular Weight558.46 g/mol
Exact Mass558.17
IUPAC Name1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCC(c1ccco1)N1CCCC1.I
InChIInChI=1S/C23H34N4O4.HI/c1-5-24-23(25-15-17-10-11-20(28-2)22(30-4)21(17)29-3)26-16-18(19-9-8-14-31-19)27-12-6-7-13-27;/h8-11,14,18H,5-7,12-13,15-16H2,1-4H3,(H2,24,25,26);1H
InChIKeyJXCGTLBGAWCICA-UHFFFAOYSA-N
XLogP3.82
TPSA80.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.46
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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-piperidin-1-ylethyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111304516
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-(methoxymethyl)phenyl]methyl]guanidine
CID 111007073
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine
CID 111795394
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111008875
N-[5-[[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111303970
2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111580790
methyl 5-[[[ethylamino-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111304695
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
CID 111303729
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111291442
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-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111007016) is 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(OC)c1OC)NCC(c1ccco1)N1CCCC1.I.
What is the InChIKey of 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is JXCGTLBGAWCICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4.HI/c1-5-24-23(25-15-17-10-11-20(28-2)22(30-4)21(17)29-3)26-16-18(19-9-8-14-31-19)27-12-6-7-13-27;/h8-11,14,18H,5-7,12-13,15-16H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 558.46 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111007016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).