2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

C25H37IN4O2 — CID 111909198

IUPAC2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(COCCOCC)c1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C25H36N4O2.HI/c1-3-26-25(28-23-13-14-29(19-23)24-11-6-5-7-12-24)27-18-21-9-8-10-22(17-21)20-31-16-15-30-4-2;/h5-12,17,23H,3-4,13-16,18-20H2,1-2H3,(H2,26,27,28);1H
InChIKeyYBNDVMBHWASZRO-UHFFFAOYSA-N
MW552.50 g/mol
LogP4.19
Rot. Bonds11

About 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 111909198) has the molecular formula C25H37IN4O2 and a molecular weight of 552.50 g/mol. Its IUPAC name is 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
PubChem CID111909198
Molecular FormulaC25H37IN4O2
Molecular Weight552.50 g/mol
Exact Mass552.20
IUPAC Name2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(COCCOCC)c1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C25H36N4O2.HI/c1-3-26-25(28-23-13-14-29(19-23)24-11-6-5-7-12-24)27-18-21-9-8-10-22(17-21)20-31-16-15-30-4-2;/h5-12,17,23H,3-4,13-16,18-20H2,1-2H3,(H2,26,27,28);1H
InChIKeyYBNDVMBHWASZRO-UHFFFAOYSA-N
XLogP4.19
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.50
LogP ≤ 54.19
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908886
1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910714
ethyl 4-[[N'-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328187
3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111910696
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111996957
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908834
3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111908862
1-ethyl-2-(2-methoxyethyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910668
N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]-2-methylbutanamide;hydroiodide
CID 111910164
N-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111910340
N-cyclopropyl-2-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenoxy]acetamide
CID 111909545
N-ethyl-4-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111909234

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (CID 111909198) is 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(COCCOCC)c1)NC1CCN(c2ccccc2)C1.I.
What is the InChIKey of 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The InChIKey is YBNDVMBHWASZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2.HI/c1-3-26-25(28-23-13-14-29(19-23)24-11-6-5-7-12-24)27-18-21-9-8-10-22(17-21)20-31-16-15-30-4-2;/h5-12,17,23H,3-4,13-16,18-20H2,1-2H3,(H2,26,27,28);1H.
What are the key properties of 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 552.50 g/mol, XLogP of 4.19, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111909198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).