2-benzyl-1,1-dimethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

C17H29IN4 — CID 111036891

IUPAC2-benzyl-1,1-dimethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCN(C)/C(=N\Cc1ccccc1)NCCN1CCCCC1.I
InChIInChI=1S/C17H28N4.HI/c1-20(2)17(19-15-16-9-5-3-6-10-16)18-11-14-21-12-7-4-8-13-21;/h3,5-6,9-10H,4,7-8,11-15H2,1-2H3,(H,18,19);1H
InChIKeyNMZIPEZNKQVHRO-UHFFFAOYSA-N
MW416.35 g/mol
LogP2.80
Rot. Bonds5

About 2-benzyl-1,1-dimethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

2-benzyl-1,1-dimethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111036891) has the molecular formula C17H29IN4 and a molecular weight of 416.35 g/mol. Its IUPAC name is 2-benzyl-1,1-dimethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-1,1-dimethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111036891
Molecular FormulaC17H29IN4
Molecular Weight416.35 g/mol
Exact Mass416.14
IUPAC Name2-benzyl-1,1-dimethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCN(C)/C(=N\Cc1ccccc1)NCCN1CCCCC1.I
InChIInChI=1S/C17H28N4.HI/c1-20(2)17(19-15-16-9-5-3-6-10-16)18-11-14-21-12-7-4-8-13-21;/h3,5-6,9-10H,4,7-8,11-15H2,1-2H3,(H,18,19);1H
InChIKeyNMZIPEZNKQVHRO-UHFFFAOYSA-N
XLogP2.80
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
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

3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-1,1-dimethylguanidine
CID 75364745
2-benzyl-1,1-dimethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111023573
2-benzyl-1,1-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111031866
2-benzyl-1,1-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111085476
2-benzyl-1,1-dimethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111806220
1-[4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide
CID 111060575
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
2-benzyl-1,1-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111040318
3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N,N-dimethylpropanamide
CID 111068269
2-benzyl-1,1-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111066939
2-benzyl-1,1-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111065393
2-benzyl-3-[2-(5-bromo-2-oxo-1-pyridinyl)ethyl]-1,1-dimethylguanidine
CID 122096966

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,1-dimethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-benzyl-1,1-dimethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 111036891) is 2-benzyl-1,1-dimethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-1,1-dimethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-benzyl-1,1-dimethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is CN(C)/C(=N\Cc1ccccc1)NCCN1CCCCC1.I.
What is the InChIKey of 2-benzyl-1,1-dimethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is NMZIPEZNKQVHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4.HI/c1-20(2)17(19-15-16-9-5-3-6-10-16)18-11-14-21-12-7-4-8-13-21;/h3,5-6,9-10H,4,7-8,11-15H2,1-2H3,(H,18,19);1H.
What are the key properties of 2-benzyl-1,1-dimethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
2-benzyl-1,1-dimethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 416.35 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,1-dimethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111036891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).