2-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide

C21H28IN3O2 — CID 111818931

IUPAC2-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide
SMILESCOc1ccc(CC/N=C(\N)NC2CC2c2ccccc2C)cc1OC.I
InChIInChI=1S/C21H27N3O2.HI/c1-14-6-4-5-7-16(14)17-13-18(17)24-21(22)23-11-10-15-8-9-19(25-2)20(12-15)26-3;/h4-9,12,17-18H,10-11,13H2,1-3H3,(H3,22,23,24);1H
InChIKeyRYSWCHADCZGTAV-UHFFFAOYSA-N
MW481.38 g/mol
LogP3.63
Rot. Bonds7

About 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide

2-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide (PubChem CID 111818931) has the molecular formula C21H28IN3O2 and a molecular weight of 481.38 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide
PubChem CID111818931
Molecular FormulaC21H28IN3O2
Molecular Weight481.38 g/mol
Exact Mass481.12
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide
SMILESCOc1ccc(CC/N=C(\N)NC2CC2c2ccccc2C)cc1OC.I
InChIInChI=1S/C21H27N3O2.HI/c1-14-6-4-5-7-16(14)17-13-18(17)24-21(22)23-11-10-15-8-9-19(25-2)20(12-15)26-3;/h4-9,12,17-18H,10-11,13H2,1-3H3,(H3,22,23,24);1H
InChIKeyRYSWCHADCZGTAV-UHFFFAOYSA-N
XLogP3.63
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 53.63
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

2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenylcyclopropyl)guanidine
CID 111046099
2-(2-methoxyethyl)-1-[2-(2-methylphenyl)cyclopropyl]guanidine
CID 111456517
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111028429
1-tert-butyl-2-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 110912009
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 111069787
2-[2-(4-methoxyphenyl)ethyl]-1-[(1R,2S)-2-methylcyclopropyl]guanidine
CID 98435856
2-[2-(3-methoxy-4-methylphenyl)ethyl]-1-phenylguanidine
CID 111459304
N-[2-(3,4-dimethoxyphenyl)ethyl]propan-2-imine
CID 10857049
1-(3,4-dimethoxyphenyl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111077752
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-phenylcyclopropyl)guanidine;hydroiodide
CID 111203097
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-[2-(trifluoromethoxy)phenyl]cyclopropyl]guanidine;hydroiodide
CID 111773487
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
CID 111096788

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide (CID 111818931) is 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide is COc1ccc(CC/N=C(\N)NC2CC2c2ccccc2C)cc1OC.I.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide?
The InChIKey is RYSWCHADCZGTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2.HI/c1-14-6-4-5-7-16(14)17-13-18(17)24-21(22)23-11-10-15-8-9-19(25-2)20(12-15)26-3;/h4-9,12,17-18H,10-11,13H2,1-3H3,(H3,22,23,24);1H.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide?
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide has a molecular weight of 481.38 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide is sourced from PubChem (CID 111818931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).