1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide

C22H32IN3O3 — CID 111818385

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
SMILESCOc1ccc(C(C)CC/N=C(\N)NCCc2ccc(OC)c(OC)c2)cc1.I
InChIInChI=1S/C22H31N3O3.HI/c1-16(18-6-8-19(26-2)9-7-18)11-13-24-22(23)25-14-12-17-5-10-20(27-3)21(15-17)28-4;/h5-10,15-16H,11-14H2,1-4H3,(H3,23,24,25);1H
InChIKeyWUUDZDGHHQLKTD-UHFFFAOYSA-N
MW513.42 g/mol
LogP3.97
Rot. Bonds10

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide (PubChem CID 111818385) has the molecular formula C22H32IN3O3 and a molecular weight of 513.42 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
PubChem CID111818385
Molecular FormulaC22H32IN3O3
Molecular Weight513.42 g/mol
Exact Mass513.15
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
SMILESCOc1ccc(C(C)CC/N=C(\N)NCCc2ccc(OC)c(OC)c2)cc1.I
InChIInChI=1S/C22H31N3O3.HI/c1-16(18-6-8-19(26-2)9-7-18)11-13-24-22(23)25-14-12-17-5-10-20(27-3)21(15-17)28-4;/h5-10,15-16H,11-14H2,1-4H3,(H3,23,24,25);1H
InChIKeyWUUDZDGHHQLKTD-UHFFFAOYSA-N
XLogP3.97
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.42
LogP ≤ 53.97
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-(3,4-dimethoxyphenyl)ethyl]-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111815995
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 111069787
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethoxy-4-methylpentyl)guanidine;hydroiodide
CID 111823074
1-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111044421
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111026113
2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111023163
2-[3-(4-methoxyphenyl)butyl]-1-prop-2-enylguanidine
CID 136683160
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide
CID 111640693
2-(3-ethoxy-4-methylpentyl)-1-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111542698
2-[2-[butan-2-yl(methyl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111096328
2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111099163
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(4-methoxyphenyl)ethyl]thiourea
CID 19675863

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide (CID 111818385) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide is COc1ccc(C(C)CC/N=C(\N)NCCc2ccc(OC)c(OC)c2)cc1.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide?
The InChIKey is WUUDZDGHHQLKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3.HI/c1-16(18-6-8-19(26-2)9-7-18)11-13-24-22(23)25-14-12-17-5-10-20(27-3)21(15-17)28-4;/h5-10,15-16H,11-14H2,1-4H3,(H3,23,24,25);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide has a molecular weight of 513.42 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(4-methoxyphenyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111818385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).