1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide

C21H31IN4O2 — CID 111029925

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CCCN(C)c2ccccc2)cc1OC.I
InChIInChI=1S/C21H30N4O2.HI/c1-25(18-8-5-4-6-9-18)15-7-13-23-21(22)24-14-12-17-10-11-19(26-2)20(16-17)27-3;/h4-6,8-11,16H,7,12-15H2,1-3H3,(H3,22,23,24);1H
InChIKeyIXWFBWDQKHYNQD-UHFFFAOYSA-N
MW498.41 g/mol
LogP3.30
Rot. Bonds10

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide (PubChem CID 111029925) has the molecular formula C21H31IN4O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
PubChem CID111029925
Molecular FormulaC21H31IN4O2
Molecular Weight498.41 g/mol
Exact Mass498.15
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CCCN(C)c2ccccc2)cc1OC.I
InChIInChI=1S/C21H30N4O2.HI/c1-25(18-8-5-4-6-9-18)15-7-13-23-21(22)24-14-12-17-10-11-19(26-2)20(16-17)27-3;/h4-6,8-11,16H,7,12-15H2,1-3H3,(H3,22,23,24);1H
InChIKeyIXWFBWDQKHYNQD-UHFFFAOYSA-N
XLogP3.30
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-(N-methylanilino)butyl]guanidine;hydroiodide
CID 111078594
1-(3,4-dimethoxyphenyl)-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111029939
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-phenoxypropyl)guanidine
CID 111036916
2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111023163
2-[4-(diethylamino)butyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111059979
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(N-methylanilino)propyl]guanidine
CID 111056423
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3-fluorophenyl)propyl]guanidine;hydroiodide
CID 111807113
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-naphthalen-2-ylethyl)guanidine;hydroiodide
CID 111069787
3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068201
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111026113
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
CID 111096788
1-(2,5-dimethoxyphenyl)-2-[3-(N-methylanilino)propyl]guanidine
CID 111029946

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide (CID 111029925) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide is COc1ccc(CCN/C(N)=N/CCCN(C)c2ccccc2)cc1OC.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide?
The InChIKey is IXWFBWDQKHYNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.HI/c1-25(18-8-5-4-6-9-18)15-7-13-23-21(22)24-14-12-17-10-11-19(26-2)20(16-17)27-3;/h4-6,8-11,16H,7,12-15H2,1-3H3,(H3,22,23,24);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(N-methylanilino)propyl]guanidine;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 3.30, 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-(N-methylanilino)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111029925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).