3-ethyl-1-[(4-methoxyphenyl)methyl]-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-methylguanidine;hydroiodide

C24H35IN4O2 — CID 111271862

IUPAC3-ethyl-1-[(4-methoxyphenyl)methyl]-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(c2ccccc2OC)C1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C24H34N4O2.HI/c1-5-25-24(27(2)17-19-10-12-21(29-3)13-11-19)26-16-20-14-15-28(18-20)22-8-6-7-9-23(22)30-4;/h6-13,20H,5,14-18H2,1-4H3,(H,25,26);1H
InChIKeyKECCBRIWYCFMTC-UHFFFAOYSA-N
MW538.47 g/mol
LogP4.25
Rot. Bonds8

About 3-ethyl-1-[(4-methoxyphenyl)methyl]-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-methylguanidine;hydroiodide

3-ethyl-1-[(4-methoxyphenyl)methyl]-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-methylguanidine;hydroiodide (PubChem CID 111271862) has the molecular formula C24H35IN4O2 and a molecular weight of 538.47 g/mol. Its IUPAC name is 3-ethyl-1-[(4-methoxyphenyl)methyl]-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-[(4-methoxyphenyl)methyl]-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-methylguanidine;hydroiodide
PubChem CID111271862
Molecular FormulaC24H35IN4O2
Molecular Weight538.47 g/mol
Exact Mass538.18
IUPAC Name3-ethyl-1-[(4-methoxyphenyl)methyl]-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(c2ccccc2OC)C1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C24H34N4O2.HI/c1-5-25-24(27(2)17-19-10-12-21(29-3)13-11-19)26-16-20-14-15-28(18-20)22-8-6-7-9-23(22)30-4;/h6-13,20H,5,14-18H2,1-4H3,(H,25,26);1H
InChIKeyKECCBRIWYCFMTC-UHFFFAOYSA-N
XLogP4.25
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.47
LogP ≤ 54.25
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

3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111272338
1-[(4-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271318
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 111271306
1-butyl-3-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111151684
N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984193
1-[(3-fluorophenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine
CID 111285041
1-(3-ethoxypropyl)-3-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111222955
1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474899
2-benzyl-1-ethyl-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110953423
ethyl 4-[N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164339
N-ethyl-N'-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733902
3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111272584

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(4-methoxyphenyl)methyl]-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-[(4-methoxyphenyl)methyl]-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-methylguanidine;hydroiodide (CID 111271862) is 3-ethyl-1-[(4-methoxyphenyl)methyl]-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-[(4-methoxyphenyl)methyl]-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-[(4-methoxyphenyl)methyl]-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-methylguanidine;hydroiodide is CCN/C(=N\CC1CCN(c2ccccc2OC)C1)N(C)Cc1ccc(OC)cc1.I.
What is the InChIKey of 3-ethyl-1-[(4-methoxyphenyl)methyl]-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-methylguanidine;hydroiodide?
The InChIKey is KECCBRIWYCFMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2.HI/c1-5-25-24(27(2)17-19-10-12-21(29-3)13-11-19)26-16-20-14-15-28(18-20)22-8-6-7-9-23(22)30-4;/h6-13,20H,5,14-18H2,1-4H3,(H,25,26);1H.
What are the key properties of 3-ethyl-1-[(4-methoxyphenyl)methyl]-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-methylguanidine;hydroiodide?
3-ethyl-1-[(4-methoxyphenyl)methyl]-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-methylguanidine;hydroiodide has a molecular weight of 538.47 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(4-methoxyphenyl)methyl]-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111271862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).