2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide

C23H28IN3O2 — CID 111069787

IUPAC2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
SMILESCOc1ccc(CC/N=C(\N)NCCc2ccc3ccccc3c2)cc1OC.I
InChIInChI=1S/C23H27N3O2.HI/c1-27-21-10-8-18(16-22(21)28-2)12-14-26-23(24)25-13-11-17-7-9-19-5-3-4-6-20(19)15-17;/h3-10,15-16H,11-14H2,1-2H3,(H3,24,25,26);1H
InChIKeyDOWZYKRGPMLZSE-UHFFFAOYSA-N
MW505.40 g/mol
LogP4.16
Rot. Bonds8

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

2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111069787) has the molecular formula C23H28IN3O2 and a molecular weight of 505.40 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
PubChem CID111069787
Molecular FormulaC23H28IN3O2
Molecular Weight505.40 g/mol
Exact Mass505.12
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
SMILESCOc1ccc(CC/N=C(\N)NCCc2ccc3ccccc3c2)cc1OC.I
InChIInChI=1S/C23H27N3O2.HI/c1-27-21-10-8-18(16-22(21)28-2)12-14-26-23(24)25-13-11-17-7-9-19-5-3-4-6-20(19)15-17;/h3-10,15-16H,11-14H2,1-2H3,(H3,24,25,26);1H
InChIKeyDOWZYKRGPMLZSE-UHFFFAOYSA-N
XLogP4.16
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 54.16
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-phenoxyethyl)guanidine;hydroiodide
CID 111028429
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
CID 111096788
2-[2-(1-benzofuran-2-yl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111818054
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111213382
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-phenoxypropyl)guanidine
CID 111036916
2-[2-(2-chlorophenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111044372
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111818385
1-(2,5-dimethoxyphenyl)-2-(2-naphthalen-2-ylethyl)guanidine
CID 111069802
2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111023163
2-[2-(2,6-difluorophenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111060703
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111026113
1-(2-naphthalen-2-ylethyl)-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111069799

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide (CID 111069787) is 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide is COc1ccc(CC/N=C(\N)NCCc2ccc3ccccc3c2)cc1OC.I.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is DOWZYKRGPMLZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2.HI/c1-27-21-10-8-18(16-22(21)28-2)12-14-26-23(24)25-13-11-17-7-9-19-5-3-4-6-20(19)15-17;/h3-10,15-16H,11-14H2,1-2H3,(H3,24,25,26);1H.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide?
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 505.40 g/mol, XLogP of 4.16, 8 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-naphthalen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111069787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).