1-ethyl-2-(3-methyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

C21H35IN4O — CID 111147598

IUPAC1-ethyl-2-(3-methyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccccc1)C(C)C)NCCCN1CCCC1=O.I
InChIInChI=1S/C21H34N4O.HI/c1-4-22-21(23-13-9-15-25-14-8-12-20(25)26)24-16-19(17(2)3)18-10-6-5-7-11-18;/h5-7,10-11,17,19H,4,8-9,12-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyZYUXROZGNANVOS-UHFFFAOYSA-N
MW486.44 g/mol
LogP3.61
Rot. Bonds9

About 1-ethyl-2-(3-methyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

1-ethyl-2-(3-methyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111147598) has the molecular formula C21H35IN4O and a molecular weight of 486.44 g/mol. Its IUPAC name is 1-ethyl-2-(3-methyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(3-methyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111147598
Molecular FormulaC21H35IN4O
Molecular Weight486.44 g/mol
Exact Mass486.19
IUPAC Name1-ethyl-2-(3-methyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccccc1)C(C)C)NCCCN1CCCC1=O.I
InChIInChI=1S/C21H34N4O.HI/c1-4-22-21(23-13-9-15-25-14-8-12-20(25)26)24-16-19(17(2)3)18-10-6-5-7-11-18;/h5-7,10-11,17,19H,4,8-9,12-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyZYUXROZGNANVOS-UHFFFAOYSA-N
XLogP3.61
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 53.61
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-[3-(2-oxoazepan-1-yl)propyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326888
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylbutyl)guanidine;hydroiodide
CID 111146700
2-[2-(azepan-1-yl)-3-methylbutyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147954
2-[2-(diethylamino)-3-phenylpropyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147792
1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111502954
1-ethyl-2-(2-methylpropyl)-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111179205
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948955
1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147373
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111827860
1-ethyl-2-(2-ethyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111500069
N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111146631
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-ethyl-2-(3-methyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(3-methyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (CID 111147598) is 1-ethyl-2-(3-methyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(3-methyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(3-methyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccccc1)C(C)C)NCCCN1CCCC1=O.I.
What is the InChIKey of 1-ethyl-2-(3-methyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is ZYUXROZGNANVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O.HI/c1-4-22-21(23-13-9-15-25-14-8-12-20(25)26)24-16-19(17(2)3)18-10-6-5-7-11-18;/h5-7,10-11,17,19H,4,8-9,12-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-(3-methyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-2-(3-methyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 486.44 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-methyl-2-phenylbutyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111147598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).