3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-ethyl-1,1-dimethylguanidine;hydroiodide

C15H23F2IN4 — CID 111920834

IUPAC3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-ethyl-1,1-dimethylguanidine;hydroiodide
SMILESCC/N=C(/NC1CCN(c2ccc(F)cc2F)C1)N(C)C.I
InChIInChI=1S/C15H22F2N4.HI/c1-4-18-15(20(2)3)19-12-7-8-21(10-12)14-6-5-11(16)9-13(14)17;/h5-6,9,12H,4,7-8,10H2,1-3H3,(H,18,19);1H
InChIKeyQCEVTDVHXAAAHW-UHFFFAOYSA-N
MW424.28 g/mol
LogP2.69
Rot. Bonds3

About 3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-ethyl-1,1-dimethylguanidine;hydroiodide

3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-ethyl-1,1-dimethylguanidine;hydroiodide (PubChem CID 111920834) has the molecular formula C15H23F2IN4 and a molecular weight of 424.28 g/mol. Its IUPAC name is 3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-ethyl-1,1-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-ethyl-1,1-dimethylguanidine;hydroiodide
PubChem CID111920834
Molecular FormulaC15H23F2IN4
Molecular Weight424.28 g/mol
Exact Mass424.09
IUPAC Name3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-ethyl-1,1-dimethylguanidine;hydroiodide
SMILESCC/N=C(/NC1CCN(c2ccc(F)cc2F)C1)N(C)C.I
InChIInChI=1S/C15H22F2N4.HI/c1-4-18-15(20(2)3)19-12-7-8-21(10-12)14-6-5-11(16)9-13(14)17;/h5-6,9,12H,4,7-8,10H2,1-3H3,(H,18,19);1H
InChIKeyQCEVTDVHXAAAHW-UHFFFAOYSA-N
XLogP2.69
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 52.69
H-Bond Donors ≤ 51
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

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111993944
1-[2-[cyclopropyl(methyl)amino]propyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111920270
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111920908
N-[(3S)-1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-[methyl(propan-2-yl)amino]acetamide
CID 95348554
N-cyclopropyl-2-[[[[1-(2,4-difluorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111921054
1-[2-(diethylamino)ethyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111921217
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine
CID 111920797
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111920718
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111920282
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-ethylguanidine
CID 111920915
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111921273
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111995211

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-ethyl-1,1-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-ethyl-1,1-dimethylguanidine;hydroiodide (CID 111920834) is 3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-ethyl-1,1-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-ethyl-1,1-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-ethyl-1,1-dimethylguanidine;hydroiodide is CC/N=C(/NC1CCN(c2ccc(F)cc2F)C1)N(C)C.I.
What is the InChIKey of 3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-ethyl-1,1-dimethylguanidine;hydroiodide?
The InChIKey is QCEVTDVHXAAAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N4.HI/c1-4-18-15(20(2)3)19-12-7-8-21(10-12)14-6-5-11(16)9-13(14)17;/h5-6,9,12H,4,7-8,10H2,1-3H3,(H,18,19);1H.
What are the key properties of 3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-ethyl-1,1-dimethylguanidine;hydroiodide?
3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-ethyl-1,1-dimethylguanidine;hydroiodide has a molecular weight of 424.28 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-ethyl-1,1-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111920834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).