1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide

C20H33IN4O2 — CID 111338992

IUPAC1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
SMILESCCC(CCN/C(=N\C)NCCc1ccccc1OC)N1CCCC1=O.I
InChIInChI=1S/C20H32N4O2.HI/c1-4-17(24-15-7-10-19(24)25)12-14-23-20(21-2)22-13-11-16-8-5-6-9-18(16)26-3;/h5-6,8-9,17H,4,7,10-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyAOTCRZBHQZVKRR-UHFFFAOYSA-N
MW488.41 g/mol
LogP2.81
Rot. Bonds9

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

1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide (PubChem CID 111338992) has the molecular formula C20H33IN4O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
PubChem CID111338992
Molecular FormulaC20H33IN4O2
Molecular Weight488.41 g/mol
Exact Mass488.16
IUPAC Name1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
SMILESCCC(CCN/C(=N\C)NCCc1ccccc1OC)N1CCCC1=O.I
InChIInChI=1S/C20H32N4O2.HI/c1-4-17(24-15-7-10-19(24)25)12-14-23-20(21-2)22-13-11-16-8-5-6-9-18(16)26-3;/h5-6,8-9,17H,4,7,10-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyAOTCRZBHQZVKRR-UHFFFAOYSA-N
XLogP2.81
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 52.81
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

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 111214497
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111282158
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 110996954
1-benzyl-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 110954324
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111338776
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111339036
1-(3-methoxypropyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 110975976
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111339037
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111232592
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111209173
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111340576
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978581

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide (CID 111338992) is 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide is CCC(CCN/C(=N\C)NCCc1ccccc1OC)N1CCCC1=O.I.
What is the InChIKey of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
The InChIKey is AOTCRZBHQZVKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2.HI/c1-4-17(24-15-7-10-19(24)25)12-14-23-20(21-2)22-13-11-16-8-5-6-9-18(16)26-3;/h5-6,8-9,17H,4,7,10-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide has a molecular weight of 488.41 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide is sourced from PubChem (CID 111338992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).