2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide

C18H22IN5O — CID 119118514

IUPAC2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide
SMILESI.N/C(=N\Cc1cccc(CN2CCCC2=O)c1)Nc1ccccn1
InChIInChI=1S/C18H21N5O.HI/c19-18(22-16-7-1-2-9-20-16)21-12-14-5-3-6-15(11-14)13-23-10-4-8-17(23)24;/h1-3,5-7,9,11H,4,8,10,12-13H2,(H3,19,20,21,22);1H
InChIKeyKEAYOHPLLIXHKB-UHFFFAOYSA-N
MW451.31 g/mol
LogP2.75
Rot. Bonds5

About 2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide

2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide (PubChem CID 119118514) has the molecular formula C18H22IN5O and a molecular weight of 451.31 g/mol. Its IUPAC name is 2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide
PubChem CID119118514
Molecular FormulaC18H22IN5O
Molecular Weight451.31 g/mol
Exact Mass451.09
IUPAC Name2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide
SMILESI.N/C(=N\Cc1cccc(CN2CCCC2=O)c1)Nc1ccccn1
InChIInChI=1S/C18H21N5O.HI/c19-18(22-16-7-1-2-9-20-16)21-12-14-5-3-6-15(11-14)13-23-10-4-8-17(23)24;/h1-3,5-7,9,11H,4,8,10,12-13H2,(H3,19,20,21,22);1H
InChIKeyKEAYOHPLLIXHKB-UHFFFAOYSA-N
XLogP2.75
TPSA83.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 52.75
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

2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-phenylguanidine
CID 110915327
N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111052786
N-[3-[[[amino-(pyridin-2-ylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 119118321
1,3-diethyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110915316
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111598539
N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-N-phenylpiperidine-1-carboximidamide
CID 111052747
1-(4-methylphenyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111052504
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111052528
1-(3,4-dimethylphenyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111052492
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-pyridin-2-ylguanidine;hydroiodide
CID 119120696
2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111052629
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109417311

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide?
The IUPAC name of 2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide (CID 119118514) is 2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide is I.N/C(=N\Cc1cccc(CN2CCCC2=O)c1)Nc1ccccn1.
What is the InChIKey of 2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide?
The InChIKey is KEAYOHPLLIXHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O.HI/c19-18(22-16-7-1-2-9-20-16)21-12-14-5-3-6-15(11-14)13-23-10-4-8-17(23)24;/h1-3,5-7,9,11H,4,8,10,12-13H2,(H3,19,20,21,22);1H.
What are the key properties of 2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide?
2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide has a molecular weight of 451.31 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-pyridin-2-ylguanidine;hydroiodide is sourced from PubChem (CID 119118514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).