1-(3-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

C14H21IN4O — CID 111040229

IUPAC1-(3-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/CC(=O)N2CCCC2)c1.I
InChIInChI=1S/C14H20N4O.HI/c1-11-5-4-6-12(9-11)17-14(15)16-10-13(19)18-7-2-3-8-18;/h4-6,9H,2-3,7-8,10H2,1H3,(H3,15,16,17);1H
InChIKeyKKZXNOUVXOLTGN-UHFFFAOYSA-N
MW388.25 g/mol
LogP1.96
Rot. Bonds3

About 1-(3-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

1-(3-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111040229) has the molecular formula C14H21IN4O and a molecular weight of 388.25 g/mol. Its IUPAC name is 1-(3-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111040229
Molecular FormulaC14H21IN4O
Molecular Weight388.25 g/mol
Exact Mass388.08
IUPAC Name1-(3-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/CC(=O)N2CCCC2)c1.I
InChIInChI=1S/C14H20N4O.HI/c1-11-5-4-6-12(9-11)17-14(15)16-10-13(19)18-7-2-3-8-18;/h4-6,9H,2-3,7-8,10H2,1H3,(H3,15,16,17);1H
InChIKeyKKZXNOUVXOLTGN-UHFFFAOYSA-N
XLogP1.96
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 51.96
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

1-(3-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111058321
1-(3,4-dimethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111058301
2-(2-oxo-2-piperidin-1-ylethyl)-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111598749
1-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111040302
2-[[amino-(3-methylanilino)methylidene]amino]-N-(cyanomethyl)acetamide;hydroiodide
CID 120973958
N-[3-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111076620
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111058352
1-(3-methylphenyl)-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036631
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076639
2-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(4-propan-2-yloxyphenyl)guanidine
CID 111040300
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3-methylphenyl)guanidine
CID 111810726
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 34905400

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (CID 111040229) is 1-(3-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is Cc1cccc(N/C(N)=N/CC(=O)N2CCCC2)c1.I.
What is the InChIKey of 1-(3-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is KKZXNOUVXOLTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O.HI/c1-11-5-4-6-12(9-11)17-14(15)16-10-13(19)18-7-2-3-8-18;/h4-6,9H,2-3,7-8,10H2,1H3,(H3,15,16,17);1H.
What are the key properties of 1-(3-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
1-(3-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 388.25 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111040229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).