1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

C19H31IN4O2 — CID 111686307

IUPAC1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCC(C)Oc1ccccc1C.I
InChIInChI=1S/C19H30N4O2.HI/c1-4-20-19(22-14-18(24)23-11-7-8-12-23)21-13-16(3)25-17-10-6-5-9-15(17)2;/h5-6,9-10,16H,4,7-8,11-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyOPYOXJROUMKUJX-UHFFFAOYSA-N
MW474.39 g/mol
LogP2.56
Rot. Bonds7

About 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111686307) has the molecular formula C19H31IN4O2 and a molecular weight of 474.39 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111686307
Molecular FormulaC19H31IN4O2
Molecular Weight474.39 g/mol
Exact Mass474.15
IUPAC Name1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCC(C)Oc1ccccc1C.I
InChIInChI=1S/C19H30N4O2.HI/c1-4-20-19(22-14-18(24)23-11-7-8-12-23)21-13-16(3)25-17-10-6-5-9-15(17)2;/h5-6,9-10,16H,4,7-8,11-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyOPYOXJROUMKUJX-UHFFFAOYSA-N
XLogP2.56
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-ethyl-2-[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111686449
N-[3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111687087
1-(2-anilino-3-methylbutyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929022
1-ethyl-3-(2-methylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111178729
1-ethyl-2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111687190
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686759
N-ethyl-3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111686574
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111680009
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 109408961
1-[3-(2,6-dimethylphenoxy)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111928725
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111686902
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111928769

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (CID 111686307) is 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCCC1)NCC(C)Oc1ccccc1C.I.
What is the InChIKey of 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is OPYOXJROUMKUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2.HI/c1-4-20-19(22-14-18(24)23-11-7-8-12-23)21-13-16(3)25-17-10-6-5-9-15(17)2;/h5-6,9-10,16H,4,7-8,11-14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 474.39 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111686307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).