1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

C20H33IN4O — CID 111146996

IUPAC1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC1=O)NCCc1ccc(C)cc1C.I
InChIInChI=1S/C20H32N4O.HI/c1-4-21-20(22-11-6-14-24-13-5-7-19(24)25)23-12-10-18-9-8-16(2)15-17(18)3;/h8-9,15H,4-7,10-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyOWPAESOJEAJHEF-UHFFFAOYSA-N
MW472.42 g/mol
LogP3.03
Rot. Bonds8

About 1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111146996) has the molecular formula C20H33IN4O and a molecular weight of 472.42 g/mol. Its IUPAC name is 1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111146996
Molecular FormulaC20H33IN4O
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC Name1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCCC1=O)NCCc1ccc(C)cc1C.I
InChIInChI=1S/C20H32N4O.HI/c1-4-21-20(22-11-6-14-24-13-5-7-19(24)25)23-12-10-18-9-8-16(2)15-17(18)3;/h8-9,15H,4-7,10-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyOWPAESOJEAJHEF-UHFFFAOYSA-N
XLogP3.03
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-3-[2-(4-methylphenyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111601749
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 109402638
1-[2-(3,5-dichlorophenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111148042
1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146652
1-ethyl-3-[2-(4-methyl-1H-indol-3-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146760
1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972978
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147042
1-[2-(2,3-difluorophenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111566733
1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146551
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111965729
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147806
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111146773

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (CID 111146996) is 1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCCC1=O)NCCc1ccc(C)cc1C.I.
What is the InChIKey of 1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is OWPAESOJEAJHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.HI/c1-4-21-20(22-11-6-14-24-13-5-7-19(24)25)23-12-10-18-9-8-16(2)15-17(18)3;/h8-9,15H,4-7,10-14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111146996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).