1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide

C22H34IN5O2 — CID 111591296

IUPAC1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NCC1CCCN1CCOC.I
InChIInChI=1S/C22H33N5O2.HI/c1-4-23-22(25-15-20-6-5-11-27(20)12-13-28-3)24-14-19-16-29-21(26-19)18-9-7-17(2)8-10-18;/h7-10,16,20H,4-6,11-15H2,1-3H3,(H2,23,24,25);1H
InChIKeyUCWDNKRMPRVOLW-UHFFFAOYSA-N
MW527.45 g/mol
LogP3.43
Rot. Bonds9

About 1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide

1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111591296) has the molecular formula C22H34IN5O2 and a molecular weight of 527.45 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
PubChem CID111591296
Molecular FormulaC22H34IN5O2
Molecular Weight527.45 g/mol
Exact Mass527.18
IUPAC Name1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NCC1CCCN1CCOC.I
InChIInChI=1S/C22H33N5O2.HI/c1-4-23-22(25-15-20-6-5-11-27(20)12-13-28-3)24-14-19-16-29-21(26-19)18-9-7-17(2)8-10-18;/h7-10,16,20H,4-6,11-15H2,1-3H3,(H2,23,24,25);1H
InChIKeyUCWDNKRMPRVOLW-UHFFFAOYSA-N
XLogP3.43
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.45
LogP ≤ 53.43
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-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111592266
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 109431515
1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393904
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111132513
1-ethyl-3-(5-methoxypentyl)-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590652
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111854400
1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111591988
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111591132
1-ethyl-3-[(1-methylpiperidin-3-yl)methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111980583
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111591517
1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673615
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111660671

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide (CID 111591296) is 1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1coc(-c2ccc(C)cc2)n1)NCC1CCCN1CCOC.I.
What is the InChIKey of 1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is UCWDNKRMPRVOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2.HI/c1-4-23-22(25-15-20-6-5-11-27(20)12-13-28-3)24-14-19-16-29-21(26-19)18-9-7-17(2)8-10-18;/h7-10,16,20H,4-6,11-15H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide?
1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 527.45 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111591296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).