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

C22H29F2IN4O3 — CID 111921012

IUPAC1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)c(OC)c1OC)NC1CCN(c2ccc(F)cc2F)C1.I
InChIInChI=1S/C22H28F2N4O3.HI/c1-25-22(26-12-14-5-8-19(29-2)21(31-4)20(14)30-3)27-16-9-10-28(13-16)18-7-6-15(23)11-17(18)24;/h5-8,11,16H,9-10,12-13H2,1-4H3,(H2,25,26,27);1H
InChIKeyXFVBDVPIJYYMSO-UHFFFAOYSA-N
MW562.40 g/mol
LogP3.55
Rot. Bonds7

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

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111921012) has the molecular formula C22H29F2IN4O3 and a molecular weight of 562.40 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111921012
Molecular FormulaC22H29F2IN4O3
Molecular Weight562.40 g/mol
Exact Mass562.13
IUPAC Name1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)c(OC)c1OC)NC1CCN(c2ccc(F)cc2F)C1.I
InChIInChI=1S/C22H28F2N4O3.HI/c1-25-22(26-12-14-5-8-19(29-2)21(31-4)20(14)30-3)27-16-9-10-28(13-16)18-7-6-15(23)11-17(18)24;/h5-8,11,16H,9-10,12-13H2,1-4H3,(H2,25,26,27);1H
InChIKeyXFVBDVPIJYYMSO-UHFFFAOYSA-N
XLogP3.55
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.40
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111920760
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111920866
2-methyl-1-(1-propan-2-ylpiperidin-4-yl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111318399
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]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111920718
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111917491
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111920690
1-(3-butoxypropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111920595
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111920559
1-[2-(diethylamino)ethyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111921217
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111920868
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111916928

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111921012) is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(OC)c(OC)c1OC)NC1CCN(c2ccc(F)cc2F)C1.I.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is XFVBDVPIJYYMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O3.HI/c1-25-22(26-12-14-5-8-19(29-2)21(31-4)20(14)30-3)27-16-9-10-28(13-16)18-7-6-15(23)11-17(18)24;/h5-8,11,16H,9-10,12-13H2,1-4H3,(H2,25,26,27);1H.
What are the key properties of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 562.40 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111921012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).