1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide

C20H24ClFIN3O3 — CID 111772453

IUPAC1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
SMILESC/N=C(/Nc1cc(OC)c(OC)c(OC)c1)NC1CC1c1c(F)cccc1Cl.I
InChIInChI=1S/C20H23ClFN3O3.HI/c1-23-20(24-11-8-16(26-2)19(28-4)17(9-11)27-3)25-15-10-12(15)18-13(21)6-5-7-14(18)22;/h5-9,12,15H,10H2,1-4H3,(H2,23,24,25);1H
InChIKeyLARSWMQXVTXIGG-UHFFFAOYSA-N
MW535.79 g/mol
LogP4.67
Rot. Bonds6

About 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide

1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111772453) has the molecular formula C20H24ClFIN3O3 and a molecular weight of 535.79 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
PubChem CID111772453
Molecular FormulaC20H24ClFIN3O3
Molecular Weight535.79 g/mol
Exact Mass535.05
IUPAC Name1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
SMILESC/N=C(/Nc1cc(OC)c(OC)c(OC)c1)NC1CC1c1c(F)cccc1Cl.I
InChIInChI=1S/C20H23ClFN3O3.HI/c1-23-20(24-11-8-16(26-2)19(28-4)17(9-11)27-3)25-15-10-12(15)18-13(21)6-5-7-14(18)22;/h5-9,12,15H,10H2,1-4H3,(H2,23,24,25);1H
InChIKeyLARSWMQXVTXIGG-UHFFFAOYSA-N
XLogP4.67
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.79
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111797185
1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111146203
1-cyclopropyl-3-[2-(2,6-difluorophenyl)cyclopropyl]-2-methylguanidine;hydroiodide
CID 119135603
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111774262
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111772305
N-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111456383
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(furan-3-ylmethyl)-2-methylguanidine
CID 119160912
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111796160
1-[2-(2,6-difluorophenyl)cyclopropyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111790435
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 119146189
(E)-3-(2-chloro-6-fluorophenyl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 27666802
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine
CID 111792523

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide (CID 111772453) is 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide is C/N=C(/Nc1cc(OC)c(OC)c(OC)c1)NC1CC1c1c(F)cccc1Cl.I.
What is the InChIKey of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The InChIKey is LARSWMQXVTXIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O3.HI/c1-23-20(24-11-8-16(26-2)19(28-4)17(9-11)27-3)25-15-10-12(15)18-13(21)6-5-7-14(18)22;/h5-9,12,15H,10H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 535.79 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111772453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).