3-[(3,4-dimethoxyphenyl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide

C19H32IN3O2 — CID 109483894

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C19H31N3O2.HI/c1-6-7-8-9-10-13-22(3)19(20-2)21-15-16-11-12-17(23-4)18(14-16)24-5;/h6,11-12,14H,1,7-10,13,15H2,2-5H3,(H,20,21);1H
InChIKeyXXOCAQLQEXBJOP-UHFFFAOYSA-N
MW461.39 g/mol
LogP4.08
Rot. Bonds10

About 3-[(3,4-dimethoxyphenyl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide

3-[(3,4-dimethoxyphenyl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide (PubChem CID 109483894) has the molecular formula C19H32IN3O2 and a molecular weight of 461.39 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
PubChem CID109483894
Molecular FormulaC19H32IN3O2
Molecular Weight461.39 g/mol
Exact Mass461.15
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
SMILESC=CCCCCCN(C)/C(=N\C)NCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C19H31N3O2.HI/c1-6-7-8-9-10-13-22(3)19(20-2)21-15-16-11-12-17(23-4)18(14-16)24-5;/h6,11-12,14H,1,7-10,13,15H2,2-5H3,(H,20,21);1H
InChIKeyXXOCAQLQEXBJOP-UHFFFAOYSA-N
XLogP4.08
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-[4-[[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]methyl]-2-methoxyphenoxy]acetamide
CID 109484423
3-[(3-bromo-4-methoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496564
N-[5-[[(N,N'-dimethyl-N-pent-4-enylcarbamimidoyl)amino]methyl]-2-methoxyphenyl]acetamide
CID 109498090
1-hept-6-enyl-3-[(6-methoxy-3-pyridinyl)methyl]-1,2-dimethylguanidine
CID 109483739
3-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499501
3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109499010
1-hept-6-enyl-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109483468
1-butyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111159130
3-[(6-methoxy-3-pyridinyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109497716
3-[(4-fluoro-3-methylphenyl)methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498652
5-[[(N-hept-6-enyl-N,N'-dimethylcarbamimidoyl)amino]methyl]furan-2-carboxamide
CID 109483995
3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498530

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide (CID 109483894) is 3-[(3,4-dimethoxyphenyl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide is C=CCCCCCN(C)/C(=N\C)NCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
The InChIKey is XXOCAQLQEXBJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2.HI/c1-6-7-8-9-10-13-22(3)19(20-2)21-15-16-11-12-17(23-4)18(14-16)24-5;/h6,11-12,14H,1,7-10,13,15H2,2-5H3,(H,20,21);1H.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide?
3-[(3,4-dimethoxyphenyl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide has a molecular weight of 461.39 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 109483894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).