2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C14H21IN4O — CID 110917873

IUPAC2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\N)NCc1ccc(CN2CCCC2=O)cc1.I
InChIInChI=1S/C14H20N4O.HI/c1-16-14(15)17-9-11-4-6-12(7-5-11)10-18-8-2-3-13(18)19;/h4-7H,2-3,8-10H2,1H3,(H3,15,16,17);1H
InChIKeyAFRDKPBGOSJLQV-UHFFFAOYSA-N
MW388.25 g/mol
LogP1.46
Rot. Bonds4

About 2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 110917873) has the molecular formula C14H21IN4O and a molecular weight of 388.25 g/mol. Its IUPAC name is 2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID110917873
Molecular FormulaC14H21IN4O
Molecular Weight388.25 g/mol
Exact Mass388.08
IUPAC Name2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\N)NCc1ccc(CN2CCCC2=O)cc1.I
InChIInChI=1S/C14H20N4O.HI/c1-16-14(15)17-9-11-4-6-12(7-5-11)10-18-8-2-3-13(18)19;/h4-7H,2-3,8-10H2,1H3,(H3,15,16,17);1H
InChIKeyAFRDKPBGOSJLQV-UHFFFAOYSA-N
XLogP1.46
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 51.46
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(4-methylphenyl)methyl]-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111245312
1-(cyclopropylmethyl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111867429
N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444244
1-[(3-chlorophenyl)methyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111176415
4-benzyl-N'-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 110959528
1-(2-ethoxyethyl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111894314
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 109464758
2-methyl-1-(6-methylheptan-2-yl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111173328
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111937296
2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-propylguanidine
CID 111052483
1-benzyl-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110952355
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111315703

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 110917873) is 2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(\N)NCc1ccc(CN2CCCC2=O)cc1.I.
What is the InChIKey of 2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is AFRDKPBGOSJLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O.HI/c1-16-14(15)17-9-11-4-6-12(7-5-11)10-18-8-2-3-13(18)19;/h4-7H,2-3,8-10H2,1H3,(H3,15,16,17);1H.
What are the key properties of 2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 388.25 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110917873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).