1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C17H25F2IN4O — CID 111920868

IUPAC1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCC1CCCO1)NC1CCN(c2ccc(F)cc2F)C1.I
InChIInChI=1S/C17H24F2N4O.HI/c1-20-17(21-10-14-3-2-8-24-14)22-13-6-7-23(11-13)16-5-4-12(18)9-15(16)19;/h4-5,9,13-14H,2-3,6-8,10-11H2,1H3,(H2,20,21,22);1H
InChIKeySPICGGYSFBQJER-UHFFFAOYSA-N
MW466.31 g/mol
LogP2.51
Rot. Bonds4

About 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111920868) has the molecular formula C17H25F2IN4O and a molecular weight of 466.31 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111920868
Molecular FormulaC17H25F2IN4O
Molecular Weight466.31 g/mol
Exact Mass466.10
IUPAC Name1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCC1CCCO1)NC1CCN(c2ccc(F)cc2F)C1.I
InChIInChI=1S/C17H24F2N4O.HI/c1-20-17(21-10-14-3-2-8-24-14)22-13-6-7-23(11-13)16-5-4-12(18)9-15(16)19;/h4-5,9,13-14H,2-3,6-8,10-11H2,1H3,(H2,20,21,22);1H
InChIKeySPICGGYSFBQJER-UHFFFAOYSA-N
XLogP2.51
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.31
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111920246
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111920872
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111922528
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111921837
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111995211
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(1,1-dioxothiolan-3-yl)methyl]-2-methylguanidine
CID 111921183
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111920882
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111920690
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-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111920760
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-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111920409

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111920868) is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is C/N=C(\NCC1CCCO1)NC1CCN(c2ccc(F)cc2F)C1.I.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is SPICGGYSFBQJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N4O.HI/c1-20-17(21-10-14-3-2-8-24-14)22-13-6-7-23(11-13)16-5-4-12(18)9-15(16)19;/h4-5,9,13-14H,2-3,6-8,10-11H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 466.31 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111920868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).