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

C20H25BrIN3O3 — CID 111146203

IUPAC1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
SMILESC/N=C(/Nc1cc(OC)c(OC)c(OC)c1)NC1CC1c1ccc(Br)cc1.I
InChIInChI=1S/C20H24BrN3O3.HI/c1-22-20(24-16-11-15(16)12-5-7-13(21)8-6-12)23-14-9-17(25-2)19(27-4)18(10-14)26-3;/h5-10,15-16H,11H2,1-4H3,(H2,22,23,24);1H
InChIKeyIBPYIRNDOLHMTM-UHFFFAOYSA-N
MW562.25 g/mol
LogP4.64
Rot. Bonds6

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

1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111146203) has the molecular formula C20H25BrIN3O3 and a molecular weight of 562.25 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
PubChem CID111146203
Molecular FormulaC20H25BrIN3O3
Molecular Weight562.25 g/mol
Exact Mass561.01
IUPAC Name1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
SMILESC/N=C(/Nc1cc(OC)c(OC)c(OC)c1)NC1CC1c1ccc(Br)cc1.I
InChIInChI=1S/C20H24BrN3O3.HI/c1-22-20(24-16-11-15(16)12-5-7-13(21)8-6-12)23-14-9-17(25-2)19(27-4)18(10-14)26-3;/h5-10,15-16H,11H2,1-4H3,(H2,22,23,24);1H
InChIKeyIBPYIRNDOLHMTM-UHFFFAOYSA-N
XLogP4.64
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.25
LogP ≤ 54.64
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-chloro-6-fluorophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111772453
1-[2-(4-bromophenyl)cyclopropyl]-2,3-dimethylguanidine
CID 110927984
1-[2-(4-bromophenyl)cyclopropyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111251649
1-[2-(4-bromophenyl)cyclopropyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111150909
1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111797185
1-(2-cyclopropylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111792516
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 111203097
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111827832
1-[2-(4-bromophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111142017
1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586448
1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine
CID 111146238
1-[2-(4-bromophenyl)cyclopropyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine;hydroiodide
CID 110999182

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide (CID 111146203) is 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide is C/N=C(/Nc1cc(OC)c(OC)c(OC)c1)NC1CC1c1ccc(Br)cc1.I.
What is the InChIKey of 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The InChIKey is IBPYIRNDOLHMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O3.HI/c1-22-20(24-16-11-15(16)12-5-7-13(21)8-6-12)23-14-9-17(25-2)19(27-4)18(10-14)26-3;/h5-10,15-16H,11H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 562.25 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111146203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).