1-ethyl-2-[(2-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide

C18H29IN4O — CID 111359007

IUPAC1-ethyl-2-[(2-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1C)NCCC(=O)N1CCCC1.I
InChIInChI=1S/C18H28N4O.HI/c1-3-19-18(21-14-16-9-5-4-8-15(16)2)20-11-10-17(23)22-12-6-7-13-22;/h4-5,8-9H,3,6-7,10-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyOFCODMFGKONCIF-UHFFFAOYSA-N
MW444.36 g/mol
LogP2.68
Rot. Bonds6

About 1-ethyl-2-[(2-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide

1-ethyl-2-[(2-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111359007) has the molecular formula C18H29IN4O and a molecular weight of 444.36 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
PubChem CID111359007
Molecular FormulaC18H29IN4O
Molecular Weight444.36 g/mol
Exact Mass444.14
IUPAC Name1-ethyl-2-[(2-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1C)NCCC(=O)N1CCCC1.I
InChIInChI=1S/C18H28N4O.HI/c1-3-19-18(21-14-16-9-5-4-8-15(16)2)20-11-10-17(23)22-12-6-7-13-22;/h4-5,8-9H,3,6-7,10-14H2,1-2H3,(H2,19,20,21);1H
InChIKeyOFCODMFGKONCIF-UHFFFAOYSA-N
XLogP2.68
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(4-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111244965
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111358982
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111232832
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111366321
N-butan-2-yl-3-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111359085
1-ethyl-2-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111603187
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]guanidine
CID 111266333
1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111839001
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111564436
1-ethyl-2-[(2-methylphenyl)methyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111360114
1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326583
2-benzyl-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110953399

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (CID 111359007) is 1-ethyl-2-[(2-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1C)NCCC(=O)N1CCCC1.I.
What is the InChIKey of 1-ethyl-2-[(2-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is OFCODMFGKONCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O.HI/c1-3-19-18(21-14-16-9-5-4-8-15(16)2)20-11-10-17(23)22-12-6-7-13-22;/h4-5,8-9H,3,6-7,10-14H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[(2-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
1-ethyl-2-[(2-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 444.36 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111359007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).