1-butyl-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C17H30IN3O3 — CID 111159352

IUPAC1-butyl-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C17H29N3O3.HI/c1-7-8-9-20(3)17(18-2)19-12-13-10-14(21-4)16(23-6)15(11-13)22-5;/h10-11H,7-9,12H2,1-6H3,(H,18,19);1H
InChIKeySJMDVCLINGUGIH-UHFFFAOYSA-N
MW451.35 g/mol
LogP3.14
Rot. Bonds8

About 1-butyl-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-butyl-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111159352) has the molecular formula C17H30IN3O3 and a molecular weight of 451.35 g/mol. Its IUPAC name is 1-butyl-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111159352
Molecular FormulaC17H30IN3O3
Molecular Weight451.35 g/mol
Exact Mass451.13
IUPAC Name1-butyl-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C17H29N3O3.HI/c1-7-8-9-20(3)17(18-2)19-12-13-10-14(21-4)16(23-6)15(11-13)22-5;/h10-11H,7-9,12H2,1-6H3,(H,18,19);1H
InChIKeySJMDVCLINGUGIH-UHFFFAOYSA-N
XLogP3.14
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
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-butyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111159130
1,2-dimethyl-1-(2-phenoxyethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111273421
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111281474
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109420925
3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide
CID 111157994
1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine
CID 111160290
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111281475
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111285351
2-methyl-1-propyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111226070
3-[(3,4-dimethoxyphenyl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483894
4-[[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111158090

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111159352) is 1-butyl-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCCCN(C)/C(=N\C)NCc1cc(OC)c(OC)c(OC)c1.I.
What is the InChIKey of 1-butyl-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is SJMDVCLINGUGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3.HI/c1-7-8-9-20(3)17(18-2)19-12-13-10-14(21-4)16(23-6)15(11-13)22-5;/h10-11H,7-9,12H2,1-6H3,(H,18,19);1H.
What are the key properties of 1-butyl-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-butyl-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 451.35 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111159352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).