1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C22H39IN4O3 — CID 111377448

IUPAC1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC(C)N1CCCC(C)C1.I
InChIInChI=1S/C22H38N4O3.HI/c1-7-23-22(24-13-17(3)26-10-8-9-16(2)15-26)25-14-18-11-19(27-4)21(29-6)20(12-18)28-5;/h11-12,16-17H,7-10,13-15H2,1-6H3,(H2,23,24,25);1H
InChIKeyAJQPUXVMVLCWBZ-UHFFFAOYSA-N
MW534.48 g/mol
LogP3.51
Rot. Bonds9

About 1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111377448) has the molecular formula C22H39IN4O3 and a molecular weight of 534.48 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111377448
Molecular FormulaC22H39IN4O3
Molecular Weight534.48 g/mol
Exact Mass534.21
IUPAC Name1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC(C)N1CCCC(C)C1.I
InChIInChI=1S/C22H38N4O3.HI/c1-7-23-22(24-13-17(3)26-10-8-9-16(2)15-26)25-14-18-11-19(27-4)21(29-6)20(12-18)28-5;/h11-12,16-17H,7-10,13-15H2,1-6H3,(H2,23,24,25);1H
InChIKeyAJQPUXVMVLCWBZ-UHFFFAOYSA-N
XLogP3.51
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.48
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377131
1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968185
1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377855
1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955287
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine
CID 111200316
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[2-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111213040
1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377754
2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine
CID 111021913
1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376722
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111202469
1-ethyl-3-[2-(4-methoxyphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111788699
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111919034

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111377448) is 1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC(C)N1CCCC(C)C1.I.
What is the InChIKey of 1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is AJQPUXVMVLCWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3.HI/c1-7-23-22(24-13-17(3)26-10-8-9-16(2)15-26)25-14-18-11-19(27-4)21(29-6)20(12-18)28-5;/h11-12,16-17H,7-10,13-15H2,1-6H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 534.48 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111377448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).