2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C20H35IN4O2 — CID 111200757

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCCN1CCC(CN/C(=N/Cc2ccc(OC)c(OC)c2)NCC)C1.I
InChIInChI=1S/C20H34N4O2.HI/c1-5-10-24-11-9-17(15-24)14-23-20(21-6-2)22-13-16-7-8-18(25-3)19(12-16)26-4;/h7-8,12,17H,5-6,9-11,13-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyPWBZYRIDDMXUDE-UHFFFAOYSA-N
MW490.43 g/mol
LogP3.11
Rot. Bonds9

About 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111200757) has the molecular formula C20H35IN4O2 and a molecular weight of 490.43 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
PubChem CID111200757
Molecular FormulaC20H35IN4O2
Molecular Weight490.43 g/mol
Exact Mass490.18
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
SMILESCCCN1CCC(CN/C(=N/Cc2ccc(OC)c(OC)c2)NCC)C1.I
InChIInChI=1S/C20H34N4O2.HI/c1-5-10-24-11-9-17(15-24)14-23-20(21-6-2)22-13-16-7-8-18(25-3)19(12-16)26-4;/h7-8,12,17H,5-6,9-11,13-15H2,1-4H3,(H2,21,22,23);1H
InChIKeyPWBZYRIDDMXUDE-UHFFFAOYSA-N
XLogP3.11
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 53.11
H-Bond Donors ≤ 52
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-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111200942
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111131813
1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377296
2-benzyl-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110952451
1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376722
1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393677
1-[(3,4-dimethoxyphenyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]urea
CID 60568343
1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267321
1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111900906
1-ethyl-2-[(2-methylphenyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111359385
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111412711
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111898446

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 111200757) is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is CCCN1CCC(CN/C(=N/Cc2ccc(OC)c(OC)c2)NCC)C1.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is PWBZYRIDDMXUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2.HI/c1-5-10-24-11-9-17(15-24)14-23-20(21-6-2)22-13-16-7-8-18(25-3)19(12-16)26-4;/h7-8,12,17H,5-6,9-11,13-15H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 490.43 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111200757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).