1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

C19H31IN4O3 — CID 111297286

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCCC1)N(C)Cc1ccc(OC)cc1OC.I
InChIInChI=1S/C19H30N4O3.HI/c1-5-20-19(21-13-18(24)23-10-6-7-11-23)22(2)14-15-8-9-16(25-3)12-17(15)26-4;/h8-9,12H,5-7,10-11,13-14H2,1-4H3,(H,20,21);1H
InChIKeyYRGGFEQFDOZPFS-UHFFFAOYSA-N
MW490.39 g/mol
LogP2.34
Rot. Bonds7

About 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111297286) has the molecular formula C19H31IN4O3 and a molecular weight of 490.39 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111297286
Molecular FormulaC19H31IN4O3
Molecular Weight490.39 g/mol
Exact Mass490.14
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCCC1)N(C)Cc1ccc(OC)cc1OC.I
InChIInChI=1S/C19H30N4O3.HI/c1-5-20-19(21-13-18(24)23-10-6-7-11-23)22(2)14-15-8-9-16(25-3)12-17(15)26-4;/h8-9,12H,5-7,10-11,13-14H2,1-4H3,(H,20,21);1H
InChIKeyYRGGFEQFDOZPFS-UHFFFAOYSA-N
XLogP2.34
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111272754
methyl 3-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111297238
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine
CID 111296567
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111305899
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]-1-methylguanidine;hydroiodide
CID 111296436
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine
CID 111297281
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111296713
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111296715
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111980234
methyl 5-[[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-2-methylfuran-3-carboxylate;hydroiodide
CID 111296422
N-[2-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111297400
1-[(2,4-dimethoxyphenyl)methyl]-2-(3-ethoxypropyl)-3-ethyl-1-methylguanidine
CID 111296071

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (CID 111297286) is 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCCC1)N(C)Cc1ccc(OC)cc1OC.I.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is YRGGFEQFDOZPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3.HI/c1-5-20-19(21-13-18(24)23-10-6-7-11-23)22(2)14-15-8-9-16(25-3)12-17(15)26-4;/h8-9,12H,5-7,10-11,13-14H2,1-4H3,(H,20,21);1H.
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111297286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).