1-(3-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide

C16H25IN4O — CID 111058321

IUPAC1-(3-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/CC(=O)N2CCCCC2)c1.I
InChIInChI=1S/C16H24N4O.HI/c1-2-13-7-6-8-14(11-13)19-16(17)18-12-15(21)20-9-4-3-5-10-20;/h6-8,11H,2-5,9-10,12H2,1H3,(H3,17,18,19);1H
InChIKeyOJAOTSYSNGHEKO-UHFFFAOYSA-N
MW416.31 g/mol
LogP2.61
Rot. Bonds4

About 1-(3-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide

1-(3-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111058321) has the molecular formula C16H25IN4O and a molecular weight of 416.31 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111058321
Molecular FormulaC16H25IN4O
Molecular Weight416.31 g/mol
Exact Mass416.11
IUPAC Name1-(3-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/CC(=O)N2CCCCC2)c1.I
InChIInChI=1S/C16H24N4O.HI/c1-2-13-7-6-8-14(11-13)19-16(17)18-12-15(21)20-9-4-3-5-10-20;/h6-8,11H,2-5,9-10,12H2,1H3,(H3,17,18,19);1H
InChIKeyOJAOTSYSNGHEKO-UHFFFAOYSA-N
XLogP2.61
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 52.61
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-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111040229
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
2-[[amino-(3-ethylanilino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111089416
1-(3-ethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111055120
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111058352
N-[3-[[[amino-(4-methylanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111076639
1-(3-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035328
2-[[amino-(3-ethylanilino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111090960
2-[[amino-(butan-2-ylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 110930363
1-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111040302
2-[[amino(thiomorpholin-4-yl)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111093912

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 111058321) is 1-(3-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide is CCc1cccc(N/C(N)=N/CC(=O)N2CCCCC2)c1.I.
What is the InChIKey of 1-(3-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is OJAOTSYSNGHEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O.HI/c1-2-13-7-6-8-14(11-13)19-16(17)18-12-15(21)20-9-4-3-5-10-20;/h6-8,11H,2-5,9-10,12H2,1H3,(H3,17,18,19);1H.
What are the key properties of 1-(3-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
1-(3-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 416.31 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111058321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).