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

C15H31IN4O2 — CID 110975976

IUPAC1-(3-methoxypropyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
SMILESCCC(CCN/C(=N/C)NCCCOC)N1CCCC1=O.I
InChIInChI=1S/C15H30N4O2.HI/c1-4-13(19-11-5-7-14(19)20)8-10-18-15(16-2)17-9-6-12-21-3;/h13H,4-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyKHDBRJBHBMNTJJ-UHFFFAOYSA-N
MW426.34 g/mol
LogP1.60
Rot. Bonds9

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

1-(3-methoxypropyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide (PubChem CID 110975976) has the molecular formula C15H31IN4O2 and a molecular weight of 426.34 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methoxypropyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
PubChem CID110975976
Molecular FormulaC15H31IN4O2
Molecular Weight426.34 g/mol
Exact Mass426.15
IUPAC Name1-(3-methoxypropyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
SMILESCCC(CCN/C(=N/C)NCCCOC)N1CCCC1=O.I
InChIInChI=1S/C15H30N4O2.HI/c1-4-13(19-11-5-7-14(19)20)8-10-18-15(16-2)17-9-6-12-21-3;/h13H,4-12H2,1-3H3,(H2,16,17,18);1H
InChIKeyKHDBRJBHBMNTJJ-UHFFFAOYSA-N
XLogP1.60
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-methyl-1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471883
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111609983
1-benzyl-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 110954324
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111338992
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
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 111621848
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 111214497
2-methyl-1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295718
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 111938779
methyl 1-[N'-methyl-N-[3-(2-oxopyrrolidin-1-yl)pentyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254100
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 110996954

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide (CID 110975976) is 1-(3-methoxypropyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methoxypropyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-methoxypropyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide is CCC(CCN/C(=N/C)NCCCOC)N1CCCC1=O.I.
What is the InChIKey of 1-(3-methoxypropyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
The InChIKey is KHDBRJBHBMNTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O2.HI/c1-4-13(19-11-5-7-14(19)20)8-10-18-15(16-2)17-9-6-12-21-3;/h13H,4-12H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-(3-methoxypropyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide?
1-(3-methoxypropyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide has a molecular weight of 426.34 g/mol, XLogP of 1.60, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide is sourced from PubChem (CID 110975976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).