1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide

C20H26IN3O2 — CID 111203097

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)c(OC)c1)NC1CC1c1ccccc1.I
InChIInChI=1S/C20H25N3O2.HI/c1-21-20(23-17-12-16(17)15-7-5-4-6-8-15)22-13-14-9-10-18(24-2)19(11-14)25-3;/h4-11,16-17H,12-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyBMRSTYSSYYUAQJ-UHFFFAOYSA-N
MW467.35 g/mol
LogP3.54
Rot. Bonds6

About 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide (PubChem CID 111203097) has the molecular formula C20H26IN3O2 and a molecular weight of 467.35 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide
PubChem CID111203097
Molecular FormulaC20H26IN3O2
Molecular Weight467.35 g/mol
Exact Mass467.11
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(OC)c(OC)c1)NC1CC1c1ccccc1.I
InChIInChI=1S/C20H25N3O2.HI/c1-21-20(23-17-12-16(17)15-7-5-4-6-8-15)22-13-14-9-10-18(24-2)19(11-14)25-3;/h4-11,16-17H,12-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyBMRSTYSSYYUAQJ-UHFFFAOYSA-N
XLogP3.54
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.35
LogP ≤ 53.54
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-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine
CID 111773314
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenylcyclopropyl)guanidine
CID 111046099
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-phenylcyclopropyl)guanidine
CID 111844166
1-cyclopentyl-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110991294
2-methyl-1-(2-phenylcyclopropyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940648
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111200735
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111773487
1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylcyclopropyl)urea
CID 10086865
1-[2-(4-bromophenyl)cyclopropyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111251649
1-[2-(2,6-difluorophenyl)cyclopropyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111797185
2-methyl-1-(2-phenylcyclopropyl)-3-prop-2-enylguanidine;hydroiodide
CID 110983175
1-[(3,4-dimethoxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201293

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide (CID 111203097) is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide is C/N=C(\NCc1ccc(OC)c(OC)c1)NC1CC1c1ccccc1.I.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide?
The InChIKey is BMRSTYSSYYUAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2.HI/c1-21-20(23-17-12-16(17)15-7-5-4-6-8-15)22-13-14-9-10-18(24-2)19(11-14)25-3;/h4-11,16-17H,12-13H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide?
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide has a molecular weight of 467.35 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide is sourced from PubChem (CID 111203097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).