1-benzyl-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine

C18H28N4O — CID 110954324

IUPAC1-benzyl-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
SMILESCCC(CCN/C(=N\C)NCc1ccccc1)N1CCCC1=O
InChIInChI=1S/C18H28N4O/c1-3-16(22-13-7-10-17(22)23)11-12-20-18(19-2)21-14-15-8-5-4-6-9-15/h4-6,8-9,16H,3,7,10-14H2,1-2H3,(H2,19,20,21)
InChIKeyARDWPQHPBQPQQD-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.14
Rot. Bonds7

About 1-benzyl-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine

1-benzyl-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine (PubChem CID 110954324) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-benzyl-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine.

Molecular Properties

Compound Name1-benzyl-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
PubChem CID110954324
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC Name1-benzyl-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
SMILESCCC(CCN/C(=N\C)NCc1ccccc1)N1CCCC1=O
InChIInChI=1S/C18H28N4O/c1-3-16(22-13-7-10-17(22)23)11-12-20-18(19-2)21-14-15-8-5-4-6-9-15/h4-6,8-9,16H,3,7,10-14H2,1-2H3,(H2,19,20,21)
InChIKeyARDWPQHPBQPQQD-UHFFFAOYSA-N
XLogP2.14
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111232592
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 111938779
2-methyl-1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471883
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111338992
2-methyl-1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295718
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 110996954
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 111621848
1-(3-methoxypropyl)-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 110975976
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111609983
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine
CID 111214497
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111209173
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 109417201

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine?
The IUPAC name of 1-benzyl-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine (CID 110954324) is 1-benzyl-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine.
What is the SMILES notation for 1-benzyl-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine?
The canonical SMILES for 1-benzyl-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine is CCC(CCN/C(=N\C)NCc1ccccc1)N1CCCC1=O.
What is the InChIKey of 1-benzyl-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine?
The InChIKey is ARDWPQHPBQPQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-3-16(22-13-7-10-17(22)23)11-12-20-18(19-2)21-14-15-8-5-4-6-9-15/h4-6,8-9,16H,3,7,10-14H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-benzyl-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine?
1-benzyl-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine has a molecular weight of 316.45 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine is sourced from PubChem (CID 110954324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).