1-ethyl-2-[(4-fluorophenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

C20H26FIN4 — CID 111908834

IUPAC1-ethyl-2-[(4-fluorophenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C20H25FN4.HI/c1-2-22-20(23-14-16-8-10-17(21)11-9-16)24-18-12-13-25(15-18)19-6-4-3-5-7-19;/h3-11,18H,2,12-15H2,1H3,(H2,22,23,24);1H
InChIKeyDKTITTNVVOLBEM-UHFFFAOYSA-N
MW468.36 g/mol
LogP3.78
Rot. Bonds5

About 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

1-ethyl-2-[(4-fluorophenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 111908834) has the molecular formula C20H26FIN4 and a molecular weight of 468.36 g/mol. Its IUPAC name is 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-fluorophenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
PubChem CID111908834
Molecular FormulaC20H26FIN4
Molecular Weight468.36 g/mol
Exact Mass468.12
IUPAC Name1-ethyl-2-[(4-fluorophenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C20H25FN4.HI/c1-2-22-20(23-14-16-8-10-17(21)11-9-16)24-18-12-13-25(15-18)19-6-4-3-5-7-19;/h3-11,18H,2,12-15H2,1H3,(H2,22,23,24);1H
InChIKeyDKTITTNVVOLBEM-UHFFFAOYSA-N
XLogP3.78
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-benzyl-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908886
N-ethyl-4-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111909234
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide
CID 111909913
1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910714
1-cyclopropyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110988637
3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111910696
1-ethyl-2-(2-methoxyethyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910668
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908818
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909198
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909561
1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910442
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111923940

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (CID 111908834) is 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)cc1)NC1CCN(c2ccccc2)C1.I.
What is the InChIKey of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The InChIKey is DKTITTNVVOLBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4.HI/c1-2-22-20(23-14-16-8-10-17(21)11-9-16)24-18-12-13-25(15-18)19-6-4-3-5-7-19;/h3-11,18H,2,12-15H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 468.36 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111908834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).