1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide

C21H37IN4O3 — CID 111837222

IUPAC1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN1CC)NCCc1c(OC)cc(OC)cc1OC.I
InChIInChI=1S/C21H36N4O3.HI/c1-6-22-21(24-15-16-9-8-12-25(16)7-2)23-11-10-18-19(27-4)13-17(26-3)14-20(18)28-5;/h13-14,16H,6-12,15H2,1-5H3,(H2,22,23,24);1H
InChIKeyVUJNMHAOAAAWJL-UHFFFAOYSA-N
MW520.46 g/mol
LogP2.91
Rot. Bonds10

About 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide

1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111837222) has the molecular formula C21H37IN4O3 and a molecular weight of 520.46 g/mol. Its IUPAC name is 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111837222
Molecular FormulaC21H37IN4O3
Molecular Weight520.46 g/mol
Exact Mass520.19
IUPAC Name1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN1CC)NCCc1c(OC)cc(OC)cc1OC.I
InChIInChI=1S/C21H36N4O3.HI/c1-6-22-21(24-15-16-9-8-12-25(16)7-2)23-11-10-18-19(27-4)13-17(26-3)14-20(18)28-5;/h13-14,16H,6-12,15H2,1-5H3,(H2,22,23,24);1H
InChIKeyVUJNMHAOAAAWJL-UHFFFAOYSA-N
XLogP2.91
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 52.91
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-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111214164
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111263048
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111263049
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111260379
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine
CID 111261899
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111260535
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111965632
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111133997
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 109391941
1-ethyl-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111388861
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 109391942
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]guanidine
CID 109387581

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide (CID 111837222) is 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC1CCCN1CC)NCCc1c(OC)cc(OC)cc1OC.I.
What is the InChIKey of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is VUJNMHAOAAAWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3.HI/c1-6-22-21(24-15-16-9-8-12-25(16)7-2)23-11-10-18-19(27-4)13-17(26-3)14-20(18)28-5;/h13-14,16H,6-12,15H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 520.46 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111837222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).